organic papers 2-[(Dimethylamino)(phenyl)methyl]benzoic acid

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1 organic papers Acta Crystallographica Section E Structure Reports Online ISSN [(Dimethylamino)(phenyl)methyl]benzoic acid Yvette L. Dann, Andrew R. Cowley and Harry L. Anderson* University of Oxford, Department of Chemistry, Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, England Correspondence harry.anderson@chemistry.ox.ac.uk Key indicators Single-crystal X-ray study T = 150 K Mean (C C) = Å R factor = wr factor = Data-to-parameter ratio = 8.4 For details of how these key indicators were automatically derived from the article, see The title compound {systematic name: [(2-carboxylatophenyl)(phenyl)methyl]-N,N-dimethylammonium}, C 16 H 17 NO 2, crystallizes as a hydrogen-bonded zwitterion. Comment The title compound, (I), was prepared as described and shown in the scheme. This compound crystallizes as the zwitterion [(2-carboxylatophenyl)(phenyl)methyl]-N,N-dimethylammonium (Fig. 1). There are infinite chains of hydrogen-bonded molecules, with alternating stereochemistry at C1, running parallel to the crystallographic c axis (Fig. 2). The molecules are connected by hydrogen bonds between N1H and O1 of a neighbouring molecule [N1O1 i = (3) Å; symmetry code: (i) x; y þ 1; z 1 2 ]. There also appears to be intramolecular C1 H11O1 hydrogen bonding (Desiraju, 2005), as shown by the CO distance of (3) Å. This interaction is strengthened by the increased CH acidity due to the adjacent positively-charged N atom. Received 22 June 2005 Accepted 4 July 2005 Online 13 July 2005 # 2005 International Union of Crystallography Printed in Great Britain all rights reserved Experimental Dimethylamine (4.7 ml of a 40 wt% solution in water, 35 mmol) and 1-bromo-2-[chloro(phenyl)methyl]benzene, (II) (Katsura et al., 1997) (500 mg, 1.78 mmol), in dimethyl sulfoxide (3.8 ml) were heated at reflux for 24 h. The product was purified by column chromatography and recrystallisation from dichloromethane/light petroleum to give [(2-bromophenyl)(phenyl)methyl]-N,N-dimethylamine, (III), as a white crystalline solid (234 mg, 45%, m.p. 333 K). Butyllithium (0.86 ml of 1.6 M hexane solution, 1.38 mmol) was added dropwise to a solution of (III) (200 mg, 0.69 mmol) in anhydrous tetrahydrofuran (4 ml) at 195 K and stirred for 2 h. The reaction mixture was warmed to room temperature whilst dry carbon dioxide was bubbled through the solution for a further 2 h. Water (5 ml) and acetic acid (0.13 ml, 2.27 mmol) were added until a ph of 7 was achieved. The product was purified by column chromatography (2:25 methanol dichloromethane) to yield (I) as colourless crystals (136 mg, 77%). Crystals suitable for single-crystal X-ray diffraction analysis were obtained by slow evaporation of a solution in propan-2-ol. o2502 Dann et al. C 16 H 17 NO 2 doi: /s

2 organic papers Table 1 Selected geometric parameters (Å, ). N1 C (3) N1 C (4) N1 C (3) N1 H (3) C1 C (4) C1 N1 C (2) C1 N1 C (2) C9 N1 C (2) C1 N1 H (18) C9 N1 H (19) C10 N1 H (18) N1 C1 C (2) C1 C (4) C2 C (4) C7 C (3) C8 O (3) C8 O (3) N1 C1 C (2) C2 C1 C (2) C1 C2 C (2) C2 C7 C (2) C7 C8 O (2) C7 C8 O (2) O1 C8 O (2) Figure 1 The zwitterionic form of compound (I), showing 40% probability displacement ellipsoids and H atoms of fixed radii. Table 2 Hydrogen-bond geometry (Å, ). D HA D H HA DA D HA N1 H1O1 i 1.04 (3) 1.64 (3) (3) 176 (3) C1 H11O (3) 139 Symmetry codes: (i) x; y þ 1; z 1 2. Figure 2 View of one of the infinite hydrogen-bonded chains of (I) parallel to the c axis. The HO interactions are shown as green and white lines (CrystalMaker Software Limited, 2002). Crystal data C 16 H 17 NO 2 M r = Monoclinic, C2=c a = (10) Å b = (4) Å c = (5) Å = (2) V = (2) Å 3 Z =8 Data collection Nonius KappaCCD diffractometer! scans Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) T min = 0.97, T max = measured reflections Refinement Refinement on F R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 176 parameters D x = Mg m 3 Mo K radiation Cell parameters from 3144 reflections = 5 27 = 0.08 mm 1 T = 150 K Block, colourless mm 3079 independent reflections 1487 reflections with I > 3(I) R int = max = 27.5 h = 31! 31 k = 11! 12 l = 15! 15 H atoms treated by a mixture of independent and constrained refinement Weighting scheme: see below (/) max = max = 0.25 e Å 3 min = 0.22 e Å 3 A Chebychev polynomial (Carruthers & Watkin, 1979; Prince, 1982) was used in the weighting scheme, [weight] = 1.0/[A 0 T 0 (x) + A 1 T 1 (x) + + A n 1 T n 1 (x)], where A i are the Chebychev coefficients 0.491, and 0.192, and x = F/F max ; robust weighting (Prince, 1982) W = [weight] [1 (F/6F) 2 ] 2. The N-bound H atom was located in a difference Fourier map and its coordinates and isotropic displacement parameter subsequently refined. Other H atoms were positioned geometrically, with C H = 1.00 Å and U iso (H) = 1.2U eq (C). Data collection: COLLECT (Nonius, 2000); cell refinement: DENZO and SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: CRYSTALS (Issue 12; Betteridge et al., 2003); molecular graphics: CrystalMaker (CrystalMaker Software Limited, 2002); software used to prepare material for publication: CRYSTALS. References Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P. W., Cooper, R. I., Prout, K. & Watkin, D. J. (2003). J. Appl. Cryst. 36, Carruthers, J. R. & Watkin, D. J. (1979). Acta Cryst. A35, CrystalMaker Software Limited (2002). CrystalMaker. Version 5.0. Crystal- Maker Software Limited, Begbroke Science Park, Building 5, Sandy Lane, Yarnton, Oxfordshire, OX5 1PF, England. Desiraju, G. R. (2005). Chem. Commun Katsura, Y., Zhang, X. Y., Homma, K., Rice, K. C., Calderon, S. N., Rothman, R. B., Yamamura, H. I., Davis, P., Flippen-Anderson, J. L., Xu, H., Becketts, K., Foltz, E. J. & Porreca, F. J. (1997). J. Med. Chem. 40, Nonius (2000). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp New York: Academic Press. Prince, E. (1982). Mathematical Techniques in Crystallography and Material Science. New York: Springer-Verlag. Dann et al. C 16 H 17 NO 2 o2503

3 supporting information [ 2-[(Dimethylamino)(phenyl)methyl]benzoic acid Yvette L. Dann, Andrew R. Cowley and Harry L. Anderson [(2-carboxylatophenyl)(phenyl)methyl]-N,N-dimethylammonium Crystal data C 16 H 17 NO 2 M r = Monoclinic, C2/c a = (10) Å b = (4) Å c = (5) Å β = (2) V = (2) Å 3 Z = 8 F(000) = 1088 Data collection Nonius KappaCCD diffractometer Graphite monochromator ω scans Absorption correction: multi-scan DENZO and SCALEPACK (Otwinowski & Minor, 1997) T min = 0.97, T max = 0.99 Refinement Refinement on F Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = S = reflections 176 parameters 0 restraints Primary atom site location: structure-invariant direct methods Hydrogen site location: inferred from neighbouring sites D x = Mg m 3 Melting point: 446 K Mo Kα radiation, λ = Å Cell parameters from 3144 reflections θ = 5 27 µ = 0.08 mm 1 T = 150 K Block, colourless mm measured reflections 3079 independent reflections 1487 reflections with I > 3σ(I) R int = θ max = 27.5, θ min = 5.5 h = k = l = H atoms treated by a mixture of independent and constrained refinement Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A 0 *T 0 (x) + A 1 *T 1 (x) + A n-1 ]*T n-1 (x)] where A i are the Chebychev coefficients listed below and x = F /Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF) 2 ] 2 A i are: (Δ/σ) max = Δρ max = 0.25 e Å 3 Δρ min = 0.22 e Å 3 sup-1

4 Special details Experimental. The material was prepared as described above and recrystallized from propan-2-ol. Additional spectroscopic data before recrystallization: 1 H NMR: (400.1 MHz, CDCl 3 ) 2.54(6H, s), 4.82 (1H, s), (6H, m) 7.54 (2H, d, J 7.0), 8.35 (1H, d, J 9.2) 13 C NMR: (500.3 MHz, CDCl 3 ) 42.1, 77.2, 128.9, 129.0, 129.2, 129.5, 130.5, 131.5, 134.6, 134.9, 135.7, 136.5, HR MS (ESI - ) Found (M H) -, calc Refinement. The large refined displacement parameters for the C atoms C15 and C16 and the variations in the C C bond lengths of the phenyl group containing these atoms suggest there to be some disorder of this group. Attempts to model this did not lead to any improvement is the agreement with the X-ray data and were abandoned. Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 ) x y z U iso */U eq N (8) (2) (18) C (10) (3) (19) C (11) (3) (2) C (15) (3) (2) C (17) (4) (2) C (14) (3) (3) C (11) (3) (2) C (10) (3) (2) C (10) (3) (2) O (9) (2) (14) O (8) (2) (15) C (13) (3) (3) C (11) (3) (2) C (11) (3) (2) C (12) (4) (3) C (13) (4) (3) C (13) (4) (3) C (16) (8) (4) C (15) (8) (3) H (13) (4) (3) (10)* H * H * H * H * H * H * H * H * H * H * H * H * H * H * H * sup-2

5 H * Atomic displacement parameters (Å 2 ) U 11 U 22 U 33 U 12 U 13 U 23 N (11) (12) (11) (9) (9) (9) C (14) (14) (12) (11) (10) (10) C (16) (14) (13) (12) (11) (11) C (2) (18) (14) (17) (15) (13) C (3) (19) (16) (19) (16) (14) C (2) (15) (17) (15) (16) (14) C (16) (14) (14) (12) (12) (12) C (13) (13) (12) (11) (10) (10) C (13) (14) (13) (11) (10) (11) O (13) (12) (9) (11) (9) (9) O (13) (11) (10) (9) (9) (9) C (19) (16) (18) (14) (14) (13) C (15) (16) (14) (12) (11) (12) C (15) (16) (14) (13) (12) (12) C (18) (2) (18) (16) (14) (16) C (17) (2) (2) (16) (15) (19) C (17) (2) (2) (16) (15) (18) C (2) (7) (2) (3) (18) (4) C (2) (7) (2) (3) (16) (3) Geometric parameters (Å, º) N1 C (3) C8 O (3) N1 C (4) C9 H N1 C (3) C9 H N1 H (3) C9 H C1 C (4) C10 H C1 C (4) C10 H C1 H C10 H C2 C (4) C11 C (4) C2 C (4) C11 C (5) C3 C (5) C12 C (5) C3 H C12 H C4 C (5) C13 C (5) C4 H C13 H C5 C (4) C14 C (5) C5 H C14 H C6 C (4) C15 C (5) C6 H C15 H C7 C (3) C16 H C8 O (3) C1 N1 C (2) O1 C8 O (2) sup-3

6 C1 N1 C (2) N1 C9 H C9 N1 C (2) N1 C9 H C1 N1 H (18) H91 C9 H C9 N1 H (19) N1 C9 H C10 N1 H (18) H91 C9 H N1 C1 C (2) H92 C9 H N1 C1 C (2) N1 C10 H C2 C1 C (2) N1 C10 H N1 C1 H H101 C10 H C2 C1 H N1 C10 H C11 C1 H H101 C10 H C1 C2 C (2) H102 C10 H C1 C2 C (2) C1 C11 C (2) C3 C2 C (3) C1 C11 C (2) C2 C3 C (3) C12 C11 C (3) C2 C3 H C11 C12 C (3) C4 C3 H C11 C12 H C3 C4 C (3) C13 C12 H C3 C4 H C12 C13 C (3) C5 C4 H C12 C13 H C4 C5 C (3) C14 C13 H C4 C5 H C13 C14 C (3) C6 C5 H C13 C14 H C5 C6 C (3) C15 C14 H C5 C6 H C14 C15 C (4) C7 C6 H C14 C15 H C2 C7 C (2) C16 C15 H C2 C7 C (2) C11 C16 C (3) C6 C7 C (2) C11 C16 H C7 C8 O (2) C15 C16 H C7 C8 O (2) Hydrogen-bond geometry (Å, º) D H A D H H A D A D H A N1 H1 O1 i 1.04 (3) 1.64 (3) (3) 176 (3) C1 H11 O (3) 139 Symmetry code: (i) x, y+1, z 1/2. sup-4

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