Wavelength (nm) Figure 1: Absorption spectra of ferrocene carboxaldehyde andferrocenyl 2,4- thiazolidinedione conjugates (1 and 2) in CH 2 Cl 2.
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1 Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018 Supporting Information New Journal of Chemistry N-arylation of ferrocenyl 2,4-thiazolidinedione conjugates via coppercatalysed Chan-Lam cross coupling reaction with aryl boronic acids and their optoelectronic properties Dilip Nivrutti Shinde, [a,d] Rajiv Trivedi,* [a,d] Jonnadula V S Krishna, [a] L. Giribabu, [a,d] B. Sridhar [b], Parag S. Khursade, [c] R. S. Prakasham [c] [a] Catalysis and Fine Chemicals Division, CSIR-Indian Institute of Chemical Technology, Hyderabad, , Telangana, India, trivedi@csiriict.in, trivedi.iict@gov.in; Fax: ; Tel: [b] Centre for X-ray Crystallography, CSIR-Indian Institute of Chemical Technology, Hyderabad , Telangana, India [c] Organic Synthesis and Process Chemistry Division, CSIR-Indian Institute of Chemical Technology, Hyderabad , Telangana, India [d] Academy of Scientific and Innovative Research (AcSIR), CSIR-IICT Campus, Hyderabad , Telangana, India X10-5 (M -1 Cm -1 ) Wavelength (nm) Figure 1: Absorption spectra of ferrocene carboxaldehyde andferrocenyl 2,4- thiazolidinedione conjugates (1 and 2) in CH 2 Cl 2. X10-5 (M -1 Cm -1 ) Wavelength (nm) 3a 3b 3c 3d 3e 3f 3g 3h 3i 3j 3k 3l Figure 2: Absorption spectra of ferrocenyl 2,4-thiazolidinedione substituted N- aryl conjugates (3a-l) in CH 2 Cl 2. S1
2 Intensity (a.u) Wavelength (nm) 3a 3b 3c 3d 3e 3f 3g 3h 3i 3j 3k 3l Figure 3: Fluorescence spectra of ferrocenyl 2,4-thiazolidinedione substituted aryl conjugates (3a-l) in CH 2 Cl Current Potential (V) at RT Figure 4: Electrochemical oxidative potential curves of (1 and 2) in CH 2 Cl 2 Current a 3b 3c 3d 3e 3f 3g 3h 3i 3j 3k 3l Potential (V) Figure 5: Electrochemical oxidative potential curves of (3a-l) in CH 2 Cl 2 at RT S2
3 1 H NMR spectrum of compound 3a 13 C NMR spectrum of compound 2a 1 H NMR spectrum of compound 2b 13 C NMR spectrum of compound 3a S3
4 HRMS spectra of compound 3a 1 H NMR spectrum of compound 3b S4
5 13 C NMR spectrum of compound 3b HRMS spectra of compound 3b S5
6 1 H NMR spectrum of compound 3c 13 C NMR spectrum of compound 3c S6
7 HRMS spectra of compound 3c 1 H NMR spectrum of compound 3d S7
8 1 H NMR spectrum of compound 2f 13 C NMR spectrum of compound 3d HRMS spectra of compound 3d S8
9 1 H NMR spectrum of compound 3e 13 C NMR spectrum of compound 3e S9
10 HRMS spectra of compound 3e 1 H NMR spectrum of compound 3f S10
11 13 C NMR spectrum of compound 3f HRMS spectra of compound 3f S11
12 1 H NMR spectrum of compound 3g 13 C NMR spectrum of compound 3g S12
13 HRMS spectra of compound 3g 1 H NMR spectrum of compound 3h S13
14 13 C NMR spectrum of compound 3h HRMS spectra of compound 3h S14
15 1 H NMR spectrum of compound 3i 1 H NMR spectrum of compound 2i 13 C NMR spectrum of compound 2i 13 C NMR spectrum of compound 3i S15
16 HRMS spectra of compound 3i 1 H NMR spectrum of compound 3j S16
17 13 C NMR spectrum of compound 3j HRMS spectra of compound 3j S17
18 1 H NMR spectrum of compound 3k 13 C NMR spectrum of compound 3k S18
19 HRMS spectra of compound 3k 1 H NMR spectrum of compound 3l S19
20 13 C NMR spectrum of compound 3l HRMS spectra of compound 3l S20
21 Crystal structure Data (3b) Data for the compound (3b)was collected on Bruker D8 QUEST instrument at 100 K with an IμS Mo micro source (λ = A) and a PHOTON-100 detector. The raw data frames were reduced and corrected for absorption effects using the Bruker Apex 3 software suite programs [1].The structure was solved using intrinsic phasing method [2] and further refined with the SHELXL [2] program and expanded using Fourier techniques. Anisotropic displacement parameters were included for all non-hydrogen atoms. All C bound H atoms were positioned geometrically and treated as riding on their parent C atoms [C- H = Å and U iso (H) = 1.2U eq (C) for other H atoms]. Crystal Data for(3b): C 21 H 17 FeNO 3 S (M = g/mol): orthorhombic, space group P (no. 19), a = (1) Å, b = (2) Å, c = (4) Å, V = (5) Å 3, Z = 4, T = K, μ(mo Kα) = mm -1, Dcalc = g/cm 3, reflections measured (4.96 2Θ ), 5603 unique (R int = , R sigma = ) which were used in all calculations. The final R 1 was (I>2σ(I)) and wr 2 was (all data). CCDC contains supplementary Crystallographic data for the structure. These data can be obtained free of charge at [or from the Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44(0) ; deposit@ccdc.cam.ac.uk]. 1. Bruker (2016). APEX3, SAINT and SADABS. Bruker AXS, Inc., Madison, Wisconsin, USA. 2. Sheldrick G. M. (2015) Acta Crystallogr C71: 3-8. S21
22 Figure 6: A view of (3b), showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 30% probability level and H atoms are represented by circles of arbitrary radii. Table 1: Crystal data and structure refinement for (3b) Identification code 3b Empirical formula C 21 H 17 FeNO 3 S Formula weight Temperature 100(2) K Wavelength Å Crystal system Orthorhombic Space group P Unit cell dimensions a = (10) Å = 90. b = (2) Å = 90. c = (4) Å = 90. Volume (5) Å 3 Z 4 Density (calculated) Mg/m 3 Absorption coefficient mm -1 F(000) 864 Crystal size x x mm 3 θ range for data collection to Index ranges -9<=h<=9, -16<=k<=17, -31<=l<=31 Reflections collected Independent reflections 5603 [R(int) = ] Completeness to θ = % S22
23 Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 5603 / 0 / 246 Goodness-of-fit on F Final R indices [I>2σ(I)] R1 = , wr2 = R indices (all data) R1 = , wr2 = Absolute structure parameter 0.06(3) Largest diff. peak and hole and e.å -3 Table 2. Atomic coordinates ( x 10 4 ) and equivalent isotropic displacement parameters (Å 2 x 10 3 ) for ka293_0m_a. U(eq) is defined as one third of the trace of the orthogonalized U ij tensor. x y z U(eq) C(1) 7962(10) 8888(5) 6920(3) 68(2) C(2) 9529(10) 8697(5) 6526(3) 65(2) C(3) 8931(9) 7917(4) 6093(2) 55(1) C(4) 6935(7) 7620(4) 6222(2) 45(1) C(5) 6375(10) 8241(4) 6740(2) 56(2) C(6) 10547(11) 5937(6) 6918(3) 79(2) C(7) 11125(11) 6678(7) 7364(4) 90(2) C(8) 9596(14) 6805(6) 7770(3) 84(2) C(9) 8074(10) 6134(6) 7574(3) 70(2) C(10) 8686(11) 5600(5) 7052(3) 65(2) C(11) 5682(7) 6812(4) 5946(2) 40(1) C(12) 6010(7) 6172(4) 5463(2) 36(1) C(13) 4567(7) 5327(4) 5271(2) 35(1) C(14) 7155(7) 5060(4) 4566(2) 39(1) C(15) 4292(6) 3825(4) 4517(2) 32(1) C(16) 5084(6) 2781(4) 4532(2) 36(1) C(17) 4086(6) 1921(4) 4278(2) 34(1) C(18) 2262(7) 2098(4) 4009(2) 35(1) C(19) 1471(7) 3144(4) 3990(2) 36(1) C(20) 2499(6) 4011(4) 4246(2) 38(1) C(21) -458(8) 1356(5) 3457(3) 67(2) Fe(1) 8734(1) 7254(1) 6926(1) 42(1) N(1) 5328(5) 4722(3) 4793(2) 35(1) O(1) 2965(5) 5175(3) 5487(2) 53(1) O(2) 7957(5) 4684(3) 4138(2) 55(1) S23
24 O(3) 1357(5) 1193(3) 3773(2) 52(1) S(1) 8113(2) 6140(1) 5012(1) 50(1) Table 3. Bond lengths [Å] and angles [ ] for 3b C(1)-C(5) 1.391(8) C(1)-C(2) 1.397(8) C(1)-Fe(1) 2.051(6) C(1)-H(1) C(2)-C(3) 1.412(7) C(2)-Fe(1) 2.038(6) C(2)-H(2) C(3)-C(4) 1.430(7) C(3)-Fe(1) 2.026(5) C(3)-H(3) C(4)-C(5) 1.429(7) C(4)-C(11) 1.437(6) C(4)-Fe(1) 2.035(5) C(5)-Fe(1) 2.041(6) C(5)-H(5) C(6)-C(10) 1.360(9) C(6)-C(7) 1.396(10) C(6)-Fe(1) 2.017(6) C(6)-H(6) C(7)-C(8) 1.385(9) C(7)-Fe(1) 2.018(6) C(7)-H(7) C(8)-C(9) 1.386(9) C(8)-Fe(1) 2.043(6) C(8)-H(8) C(9)-C(10) 1.393(8) C(9)-Fe(1) 2.034(6) C(9)-H(9) C(10)-Fe(1) 2.029(6) C(10)-H(10) C(11)-C(12) 1.345(6) C(11)-H(11) C(12)-C(13) 1.481(6) S24
25 C(12)-S(1) 1.745(5) C(13)-O(1) 1.202(5) C(13)-N(1) 1.395(6) C(14)-O(2) 1.189(5) C(14)-N(1) 1.399(6) C(14)-S(1) 1.769(5) C(15)-C(20) 1.377(6) C(15)-C(16) 1.378(6) C(15)-N(1) 1.434(6) C(16)-C(17) 1.367(6) C(16)-H(16) C(17)-C(18) 1.391(6) C(17)-H(17) C(18)-O(3) 1.363(5) C(18)-C(19) 1.379(7) C(19)-C(20) 1.386(6) C(19)-H(19) C(20)-H(20) C(21)-O(3) 1.433(6) C(21)-H(21A) C(21)-H(21B) C(21)-H(21C) C(5)-C(1)-C(2) 108.3(5) C(5)-C(1)-Fe(1) 69.7(3) C(2)-C(1)-Fe(1) 69.5(4) C(5)-C(1)-H(1) C(2)-C(1)-H(1) Fe(1)-C(1)-H(1) C(1)-C(2)-C(3) 108.8(5) C(1)-C(2)-Fe(1) 70.5(3) C(3)-C(2)-Fe(1) 69.2(3) C(1)-C(2)-H(2) C(3)-C(2)-H(2) Fe(1)-C(2)-H(2) C(2)-C(3)-C(4) 107.6(5) C(2)-C(3)-Fe(1) 70.1(3) C(4)-C(3)-Fe(1) 69.7(3) S25
26 C(2)-C(3)-H(3) C(4)-C(3)-H(3) Fe(1)-C(3)-H(3) C(5)-C(4)-C(3) 106.3(5) C(5)-C(4)-C(11) 123.3(5) C(3)-C(4)-C(11) 130.2(5) C(5)-C(4)-Fe(1) 69.7(3) C(3)-C(4)-Fe(1) 69.1(3) C(11)-C(4)-Fe(1) 122.4(3) C(1)-C(5)-C(4) 108.9(6) C(1)-C(5)-Fe(1) 70.5(4) C(4)-C(5)-Fe(1) 69.2(3) C(1)-C(5)-H(5) C(4)-C(5)-H(5) Fe(1)-C(5)-H(5) C(10)-C(6)-C(7) 107.4(7) C(10)-C(6)-Fe(1) 70.8(4) C(7)-C(6)-Fe(1) 69.8(4) C(10)-C(6)-H(6) C(7)-C(6)-H(6) Fe(1)-C(6)-H(6) C(8)-C(7)-C(6) 109.0(6) C(8)-C(7)-Fe(1) 71.0(4) C(6)-C(7)-Fe(1) 69.7(4) C(8)-C(7)-H(7) C(6)-C(7)-H(7) Fe(1)-C(7)-H(7) C(9)-C(8)-C(7) 106.7(6) C(9)-C(8)-Fe(1) 69.8(3) C(7)-C(8)-Fe(1) 69.1(4) C(9)-C(8)-H(8) C(7)-C(8)-H(8) Fe(1)-C(8)-H(8) C(8)-C(9)-C(10) 108.3(6) C(8)-C(9)-Fe(1) 70.5(4) C(10)-C(9)-Fe(1) 69.7(3) C(8)-C(9)-H(9) C(10)-C(9)-H(9) S26
27 Fe(1)-C(9)-H(9) C(6)-C(10)-C(9) 108.6(6) C(6)-C(10)-Fe(1) 69.9(4) C(9)-C(10)-Fe(1) 70.1(3) C(6)-C(10)-H(10) C(9)-C(10)-H(10) Fe(1)-C(10)-H(10) C(12)-C(11)-C(4) 129.7(5) C(12)-C(11)-H(11) C(4)-C(11)-H(11) C(11)-C(12)-C(13) 121.4(4) C(11)-C(12)-S(1) 127.5(4) C(13)-C(12)-S(1) 111.1(3) O(1)-C(13)-N(1) 124.0(5) O(1)-C(13)-C(12) 126.1(5) N(1)-C(13)-C(12) 109.9(4) O(2)-C(14)-N(1) 125.5(5) O(2)-C(14)-S(1) 124.5(4) N(1)-C(14)-S(1) 109.9(4) C(20)-C(15)-C(16) 120.4(5) C(20)-C(15)-N(1) 119.8(4) C(16)-C(15)-N(1) 119.8(4) C(17)-C(16)-C(15) 120.0(4) C(17)-C(16)-H(16) C(15)-C(16)-H(16) C(16)-C(17)-C(18) 120.1(4) C(16)-C(17)-H(17) C(18)-C(17)-H(17) O(3)-C(18)-C(19) 123.7(4) O(3)-C(18)-C(17) 116.2(4) C(19)-C(18)-C(17) 120.1(5) C(18)-C(19)-C(20) 119.4(4) C(18)-C(19)-H(19) C(20)-C(19)-H(19) C(15)-C(20)-C(19) 120.1(5) C(15)-C(20)-H(20) C(19)-C(20)-H(20) O(3)-C(21)-H(21A) S27
28 O(3)-C(21)-H(21B) H(21A)-C(21)-H(21B) O(3)-C(21)-H(21C) H(21A)-C(21)-H(21C) H(21B)-C(21)-H(21C) C(6)-Fe(1)-C(7) 40.5(3) C(6)-Fe(1)-C(3) 105.5(3) C(7)-Fe(1)-C(3) 121.8(3) C(6)-Fe(1)-C(10) 39.3(3) C(7)-Fe(1)-C(10) 66.6(3) C(3)-Fe(1)-C(10) 121.4(2) C(6)-Fe(1)-C(9) 67.0(3) C(7)-Fe(1)-C(9) 66.5(3) C(3)-Fe(1)-C(9) 158.4(3) C(10)-Fe(1)-C(9) 40.1(2) C(6)-Fe(1)-C(4) 122.1(3) C(7)-Fe(1)-C(4) 158.4(3) C(3)-Fe(1)-C(4) 41.2(2) C(10)-Fe(1)-C(4) 108.3(2) C(9)-Fe(1)-C(4) 124.1(2) C(6)-Fe(1)-C(2) 121.1(3) C(7)-Fe(1)-C(2) 107.3(3) C(3)-Fe(1)-C(2) 40.7(2) C(10)-Fe(1)-C(2) 156.4(3) C(9)-Fe(1)-C(2) 160.7(3) C(4)-Fe(1)-C(2) 68.6(2) C(6)-Fe(1)-C(5) 160.3(3) C(7)-Fe(1)-C(5) 158.7(3) C(3)-Fe(1)-C(5) 68.5(2) C(10)-Fe(1)-C(5) 126.6(3) C(9)-Fe(1)-C(5) 111.4(3) C(4)-Fe(1)-C(5) 41.05(19) C(2)-Fe(1)-C(5) 67.3(3) C(6)-Fe(1)-C(8) 67.8(3) C(7)-Fe(1)-C(8) 39.9(3) C(3)-Fe(1)-C(8) 158.4(3) C(10)-Fe(1)-C(8) 67.2(3) C(9)-Fe(1)-C(8) 39.7(3) S28
29 C(4)-Fe(1)-C(8) 159.8(3) C(2)-Fe(1)-C(8) 123.8(3) C(5)-Fe(1)-C(8) 124.6(3) C(6)-Fe(1)-C(1) 157.2(3) C(7)-Fe(1)-C(1) 122.9(3) C(3)-Fe(1)-C(1) 68.1(2) C(10)-Fe(1)-C(1) 162.6(3) C(9)-Fe(1)-C(1) 126.6(3) C(4)-Fe(1)-C(1) 68.3(2) C(2)-Fe(1)-C(1) 40.0(2) C(5)-Fe(1)-C(1) 39.7(2) C(8)-Fe(1)-C(1) 109.7(3) C(13)-N(1)-C(14) 116.7(4) C(13)-N(1)-C(15) 123.1(4) C(14)-N(1)-C(15) 120.2(4) C(18)-O(3)-C(21) 117.7(4) C(12)-S(1)-C(14) 92.3(2) Symmetry transformations used to generate equivalent atoms: S29
30 Table 4. Anisotropic displacement parameters (Å 2 x 10 3 )for(3b)the anisotropic displacement factor exponent takes the form: -2 2 [ h 2 a* 2 U h k a* b* U 12 ] U 11 U 22 U 33 U 23 U 13 U 12 C(1) 102(5) 38(4) 65(4) -8(4) -23(4) -10(3) C(2) 91(4) 50(4) 55(4) 4(3) -11(3) -38(4) C(3) 80(4) 48(4) 37(3) 9(3) -3(3) -20(3) C(4) 61(3) 33(3) 41(3) 4(2) -10(2) -5(3) C(5) 78(4) 35(3) 55(3) -7(3) -9(3) 1(3) C(6) 84(5) 86(6) 67(4) 15(5) 8(4) 28(4) C(7) 62(4) 100(6) 107(6) 39(5) -35(5) -17(4) C(8) 135(7) 76(5) 42(4) 4(3) -35(4) 5(5) C(9) 77(4) 72(5) 62(4) 29(4) 3(4) -4(4) C(10) 94(5) 35(3) 65(4) 7(3) -24(4) 1(4) C(11) 44(3) 40(3) 35(3) 2(2) -6(2) 2(2) C(12) 39(3) 35(3) 34(2) 1(2) -6(2) 2(2) C(13) 37(3) 38(3) 31(3) -1(2) -6(2) 2(2) C(14) 29(2) 45(3) 42(3) 5(3) 1(2) 5(2) C(15) 34(3) 37(3) 24(2) -2(2) 2(2) 0(2) C(16) 30(2) 46(3) 33(2) 0(3) 0(2) 7(3) C(17) 36(3) 29(3) 37(2) 2(2) 1(2) 7(2) C(18) 41(3) 35(3) 28(2) -3(2) 5(2) -1(2) C(19) 30(2) 41(3) 37(3) -7(2) -8(2) -1(2) C(20) 38(3) 36(3) 39(3) 5(2) -2(2) 7(2) C(21) 66(4) 65(4) 71(4) 0(3) -32(3) -14(3) Fe(1) 54(1) 38(1) 34(1) 0(1) -7(1) -11(1) N(1) 36(2) 38(3) 32(2) -1(2) 0(2) 3(2) O(1) 38(2) 69(3) 51(2) -15(2) 7(2) -12(2) O(2) 38(2) 69(3) 57(2) -12(2) 12(2) 6(2) O(3) 52(2) 39(2) 64(2) -9(2) -8(2) -5(2) S(1) 39(1) 53(1) 57(1) -4(1) 2(1) -10(1) S30
31 Table 5. Hydrogen coordinates ( x 10 4 ) and isotropic displacement parameters (Å 2 x 10 3 ) for ka293_0m_a. x y z U(eq) H(1) H(2) H(3) H(5) H(6) H(7) H(8) H(9) H(10) H(11) H(16) H(17) H(19) H(20) H(21A) H(21B) H(21C) S31
32 Table 6. Torsion angles [ ] for (3b) C(5)-C(1)-C(2)-C(3) -0.3(7) Fe(1)-C(1)-C(2)-C(3) 58.9(4) C(5)-C(1)-C(2)-Fe(1) -59.1(4) C(1)-C(2)-C(3)-C(4) 0.2(7) Fe(1)-C(2)-C(3)-C(4) 59.9(4) C(1)-C(2)-C(3)-Fe(1) -59.7(4) C(2)-C(3)-C(4)-C(5) -0.1(6) Fe(1)-C(3)-C(4)-C(5) 60.0(3) C(2)-C(3)-C(4)-C(11) (5) Fe(1)-C(3)-C(4)-C(11) (5) C(2)-C(3)-C(4)-Fe(1) -60.1(4) C(2)-C(1)-C(5)-C(4) 0.2(7) Fe(1)-C(1)-C(5)-C(4) -58.8(4) C(2)-C(1)-C(5)-Fe(1) 59.0(4) C(3)-C(4)-C(5)-C(1) -0.1(6) C(11)-C(4)-C(5)-C(1) 175.7(5) Fe(1)-C(4)-C(5)-C(1) 59.6(4) C(3)-C(4)-C(5)-Fe(1) -59.6(3) C(11)-C(4)-C(5)-Fe(1) 116.1(5) C(10)-C(6)-C(7)-C(8) -0.7(8) Fe(1)-C(6)-C(7)-C(8) 60.4(5) C(10)-C(6)-C(7)-Fe(1) -61.1(4) C(6)-C(7)-C(8)-C(9) 0.3(8) Fe(1)-C(7)-C(8)-C(9) 60.0(5) C(6)-C(7)-C(8)-Fe(1) -59.6(5) C(7)-C(8)-C(9)-C(10) 0.2(7) Fe(1)-C(8)-C(9)-C(10) 59.7(4) C(7)-C(8)-C(9)-Fe(1) -59.5(5) C(7)-C(6)-C(10)-C(9) 0.8(7) Fe(1)-C(6)-C(10)-C(9) -59.7(4) C(7)-C(6)-C(10)-Fe(1) 60.5(5) C(8)-C(9)-C(10)-C(6) -0.6(7) Fe(1)-C(9)-C(10)-C(6) 59.5(4) C(8)-C(9)-C(10)-Fe(1) -60.2(4) C(5)-C(4)-C(11)-C(12) (5) C(3)-C(4)-C(11)-C(12) -5.2(9) S32
33 Fe(1)-C(4)-C(11)-C(12) -94.2(6) C(4)-C(11)-C(12)-C(13) 175.7(4) C(4)-C(11)-C(12)-S(1) -0.6(8) C(11)-C(12)-C(13)-O(1) 5.2(8) S(1)-C(12)-C(13)-O(1) (4) C(11)-C(12)-C(13)-N(1) (4) S(1)-C(12)-C(13)-N(1) 1.7(5) C(20)-C(15)-C(16)-C(17) -0.1(7) N(1)-C(15)-C(16)-C(17) 179.0(4) C(15)-C(16)-C(17)-C(18) -0.7(7) C(16)-C(17)-C(18)-O(3) (4) C(16)-C(17)-C(18)-C(19) 1.1(7) O(3)-C(18)-C(19)-C(20) 179.6(4) C(17)-C(18)-C(19)-C(20) -0.7(7) C(16)-C(15)-C(20)-C(19) 0.5(7) N(1)-C(15)-C(20)-C(19) (4) C(18)-C(19)-C(20)-C(15) -0.1(7) O(1)-C(13)-N(1)-C(14) 175.3(5) C(12)-C(13)-N(1)-C(14) -4.3(5) O(1)-C(13)-N(1)-C(15) -1.9(7) C(12)-C(13)-N(1)-C(15) 178.5(4) O(2)-C(14)-N(1)-C(13) (5) S(1)-C(14)-N(1)-C(13) 4.9(5) O(2)-C(14)-N(1)-C(15) 2.3(7) S(1)-C(14)-N(1)-C(15) (3) C(20)-C(15)-N(1)-C(13) 61.3(6) C(16)-C(15)-N(1)-C(13) (5) C(20)-C(15)-N(1)-C(14) (5) C(16)-C(15)-N(1)-C(14) 65.0(6) C(19)-C(18)-O(3)-C(21) 4.0(7) C(17)-C(18)-O(3)-C(21) (4) C(11)-C(12)-S(1)-C(14) 177.5(5) C(13)-C(12)-S(1)-C(14) 0.8(4) O(2)-C(14)-S(1)-C(12) 176.8(5) N(1)-C(14)-S(1)-C(12) -3.1(4) Symmetry transformations used to generate equivalent atoms: S33
34 checkcif/platon report Structure factors have been supplied for datablock(s) (3b) THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE. No syntax errors found. CIF dictionary interpreting this report Datablock: (3b) Bond precision: C-C = A Wavelength= Cell: a=6.7825(1) b= (2) c= (4) alpha=90 beta=90 gamma=90 Temperature: 100 K Calculated Reported Volume (5) (5) Space group P P Hall group P 2ac 2ab P 2ac 2ab Moiety formula C21 H17 Fe N O3 S C21 H17 Fe N O3 S Sum formula C21 H17 Fe N O3 S C21 H17 Fe N O3 S Mr Dx,g cm Z 4 4 Mu (mm-1) F F h,k,lmax 9,17,31 9,17,31 Nref 5614[ 3197] 5603 Tmin,Tmax 0.765, ,0.746 Tmin Correction method= # Reported T Limits: Tmin=0.655 Tmax=0.746 AbsCorr = MULTI-SCAN Data completeness= 1.75/1.00 Theta(max)= R(reflections)= ( 3010) wr2(reflections)= ( 5603) S = Npar= 246 The following ALERTS were generated. Each ALERT has the format test-name_alert_alert-type_alert-level. Click on the hyperlinks for more details of the test. Alert level C PLAT241_ALERT_2_C High MainMol Ueq as Compared to Neighbors of C7 Check PLAT241_ALERT_2_C High MainMol Ueq as Compared to Neighbors of C8 Check S34
35 PLAT242_ALERT_2_C Low MainMol Ueq as Compared to Neighbors of Fe1 Check PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds Ang. PLAT906_ALERT_3_C Large K Value in the Analysis of Variance Check PLAT906_ALERT_3_C Large K Value in the Analysis of Variance Check PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.0 Info Alert level G PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 2 Note PLAT912_ALERT_4_G Missing # of FCF Reflections AboveSTh/L= Note 0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 2 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkcif was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice. Publication of your CIF in IUCr journals A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission. Publication of your CIF in other journals Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission. PLATON version of 13/12/2017; check.def file version of 12/12/2017 S35
36 Datablock(3b)ellipsoid plot Figure 7: Anti-diabetic activity by α-glucosidase inhibition (3b, 3f, 3i, 3k, 3l). S36
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