BY ZENEI TAIRA AND WILLIAM H. WATSON. FA STBIOS Laboratory, Department of Chemistry, Texas Christian University, Fort Worth, Texas 76129, USA
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1 3823 Acta Cryst. (1977). B33, The Structure of a 1 : 1 Mixed Crystal of L-Glutamic Acid and L-Pyroglutamic Acid, CsH9NO 4. CsH7NO 3. H20, and a Refinement of the Structure of Pyroglutamic Acid, CsHTNO3* BY ZENEI TAIRA AND WILLIAM H. WATSON FA STBIOS Laboratory, Department of Chemistry, Texas Christian University, Fort Worth, Texas 76129, USA (Received 17 March 1977; accepted 9 June 1977) L-Glutamic acid and L-pyroglutamic acid co-crystallize with one molecule of water to form a structure with an extensive network of hydrogen bonds. The mixed crystal of CsHgNO4.CsH7NO~.H20 belongs to the monoclinic space group P2~ with a = (5), b = (1), c = (1) A,fl = (2), U = (5) A 3 and Z = 2. Data were collected by counter techniques and the model was refined to an R factor of utilizing l 178 reflections. L-Glutamic acid exists as the zwitterion in the mixed crystal and exhibits the same conformation as L-glutamic acid in the pure crystal. The C(7) and C(4) atoms are gauche with respect to C(5)-C(6). All bond lengths and angles are within 3a of the neutron diffraction values reported for pure L-glutamic acid. Counter data were collected for pyroglutamic acid, CsHTNO ~, which crystallizes in the monoclinic space group P2Ja with a = (2), b = (I), c = (2)A, fl = (2), U = (2) A 3 and Z = 4. The model was refined to an R factor of using 1015 reflections. In the mixed crystal the five-membered ring of pyroglutamic acid is nearly planar with a maximum internal torsion angle of 4.3 ; however, in the pure crystal it is intermediate between the envelope and half-chair conformations with a maximum torsion angle of The conformation of pyroglutamic acid in the mixed crystal is modified to accommodate the formation of a more extensive network of hydrogen bonds. Introduction As part of a program to investigate the conformations and interactions of amino acids and small polypeptides, we have prepared mixed crystals of various amino acids. The structure of a 1 : I molecular complex containing L-glutamic acid (I) and L-pyroglutamic acid (II) has been determined. The molecular conformations of the two amino acids are compared with the conformation of pure L-glutamic acid reported by Lehmann, Koetzle & Hamilton (1972) and with the refined structure of pyroglutamic acid reported in this paper. The conformation of pyroglutamic acid is modified considerably by changes in hydrogen bonding. NH~- I HOOC-CH2-CH2-CH-COO- (I) O=C I NH J CH2-CH2-CH-COOH (II) * FASTBIOS Contribution No. 40. Experimental L-Glutamic acid-l-pyroglutamic acid-water An aqueous solution containing equal molar ratios of L-glutamic acid and L-pyroglutamic acid yields crystals of a l" 1 molecular complex containing one molecule of water per asymmetric unit. A crystal of dimensions ca x 0.2 mm was selected for intensity and unit-cell measurements. The crystal was found to be monoclinic and room-temperature cell dimensions were obtained by a least-squares fit to 15 reflections. The angles 20, o9 and 2' were refined iteratively for each reflection. Crystal data: CsH7NO 3.CSH9NO4. H20, FW , a = (5), b = (1), c = (1) A, fl = (2), U= (5) A 3, z = 2, F(000)= 312,/~ = 11.0 cm -~, D C = g cm -3. Space group P2~ from systematic absences: 0k0 when k 4: 2n. The intensity data with 20 < 120 were collected on a Syntex P2~ diffractometer by the 0/20 scanning technique using graphite-monochromated Cu Kct radiation (2 = A) and a variable scan speed. A periodically monitored reflection showed no significant crystal deterioration. Of the 1241 independent reflections measured, 1178 had intensities greater than 3a(l), where a(l) was determined from counting statistics. Lorentz and polarization corrections were applied, but no absorption corrections were made.
2 3824 THE STRUCTURES OF CsHgNO4.CsHTNO~.H~O AND C,HTNO~ Crystal data: CsHvNO3, M r = , a = 9.194(2), b = 8.744(1), c = (2) A, ~ = (2), U = (2) A 3, Z = 4, F(000) = 272, p = 10.8 cm -~, D e = g cm -3. Space group P2~/a from systematic absences: hol when h 2n, 0k0 when k4=2n. Unit-cell measurements and data-collection procedures were similar to those used for the mixed crystal. Of the 1157 independent reflections measured, 1015 had intensities greater than 3a(I). The unit-cell dimensions differ significantly from those reported by Pattabhi & Venkatesan (1972). Structure determination and refinement L-Glutamic acid-i:pyroglutamic acid- water The unit-cell dimensions of L-glutamic acid (Hirokawa, 1955; Lehmann, Koetzle & Hamilton, 1972) are similar to those of the mixed crystal. The molecular orientation and packing in the mixed crystal was assumed to be similar to that in L-glutamic acid and the coordinates for ten atomic positions from the t.- glutamic acid structure were selected. A structure factor calculation yielded an R factor of 0.46 and a Fourier map revealed the positions of three additional atoms. Subsequent least-squares refinements followed by difference Fourier maps revealed the positions of all non-hydrogen atoms. After refinement with anisotropic thermal parameters all H atoms were located in a difference map. The H atom contributions to the structure factors were calculated, but the positional and thermal parameters were not refined. A final least- squares refinement reduced R to using the 1178 reflections with I > 3o(1), where R = (~AFrneas/~ I Fmeasl). The function minimized was 1~ w(afmeas) 2, where w = 1/a2(F); however, w was set equal to unity during the final stages of the refinement. The scattering factors of all atoms were taken from International Tables for X-ray Crystallography (1974). All parameter shifts during the final cycle were less than 0.2 of the associated standard deviation, and a final difference Fourier map showed no peak as large as that expected for a H atom. Atomic parameters are listed in Table 1.* The structure was solved by direct methods using MULTAN (Germain, Main & Woolfson, 1971) and the * Lists of structure factors and thermal parameters have been deposited with the British Library Lending Division as Supplementary Publication No. SUP (16 pp.). Copies may be obtained through The Executive Secretary, International Union of Crystallography, 13 White Friars, Chester CHI I NZ. England. Table 1. Atomic positional parameters (x 104, for H x 103) for the crystal of ~-glutamic acid-e-pyroglutamie acid-water X.I' Z O(I) 51 (2) 3200 (0) (8) C(2) 51 (3) 3510 (10) 676 (11) 0(3) -479 (2) 3442 (9) 1944 (8) C(4) 796 (3) 3918 (9) 2223 (11) C(5) 1117 (3) 2045 (10) 3280 (13) C(6) 1827 (3) 2103 (11) 5072 (13) C(7) 2466 (3) 2783 (1!) 3785 (14) 0(8) 3087 (2) 2614 (9) 5377 (10) 0(9) 2441 (2) 3341 (9) 1576 (10) N(10) 695 (3) 5232 (8) 4435 (10) O(! 1) 1767 (3) 8067 (9) (9) C(12) 2217 (3) 7263 (I0) 9108 (14) O(13) 2066 (2) 6607 (9) 6943 (10) C(14) 2990 (4) 7291 (11) (14) C(15) 3343 (4) 9232 (12) (18) C(16) 4052 (6) 8984 (14) 9350 (27) C(17) 4051 (4) 7079 (12) 8337 (18) N(18) 3472 (3) 6205 (9) 8977 (15) O(19) 4518 (3) 6434 (10) 7093 (15) 0(20) 4286 (3) 3512 (13) 3624 (15) H(4) H(5a) H(5b) H(6a) H(6b) H(8) ll(10a) H(10b) H(10c) H(I 1) H(14) H(15a) H(15b) H(16a) H (16b) H(18) H(20a) H(20b) Table 2. A tomic positional parameters (x 104, for H x 103)for pyroglutamic acid The numbering system was chosen to correspond to that of the pyroglutamic acid molecule in Table I. x v z O(I 1) 2828 (2) 3883 (2) 3783 (2) C(12) 3687 (2) 2646 (2) 4483 (3) O(13) 4263 (2) 1875 (2) 3692 (2) C(14) 3805 (2) 2282 (2) 6393 (3) C(15) 4309 (3) 3633 (2) 7756 (3) C(16) 5313 (3) 2887 (2) 9661 (3) C(17) 5868 (2) 1405 (2) 9203 (3) N(18) 5060 (2) 1147 (2) 7373 (2) O(19) 6901 (2) 523 (2) (2) H(I I) H(14) H(15a) H(15b) H(16a) H(16b) H(18)
3 ZENEI TAIRA AND WILLIAM H. WATSON 3825 coordinates correspond to those reported by Pattabhi & Venkatesan (1972). H atom coordinates were obtained from a difference map and H atom contributions to the structure factors were calculated but the parameters were not refined. Least-squares refinement with anisotropic thermal parameters yielded a final R value of using the 1015 reflections with I > 3a(l). All parameter shifts during the final cycle were less than 0.1 of the associated standard deviation, and a final difference map showed no peak as great as that expected for a H atom. Atomic parameters are listed in Table 2.* Discussion Table 3 contains the interatomic distances and bond angles for L-glutamic acid and L-pyroglutamic acid in the mixed crystal and for the refined model of pyro- * See previous footnote. Table 3. Bond distances (A) and angles ( )for L-glutamic acid-l-pyroglutamic acid-water and DL-pyroglutamic acid glutamic acid. Table 4 gives the torsion angles while Table 5 summarizes the hydrogen bonds. Fig. 1 is an ORTEP (Johnson, 1965) drawing of the two molecules in the mixed crystal and Fig. 2 is an ORTEP plot of pyroglutamic acid. The numbering system for pyroglutamic acid is the same as that used in describing the structure of the mixed crystal. The non-hydrogen bond lengths for L-glutamic acid in the mixed crystal differ by less than 20 from those reported for the neutron diffraction study of pure L- glutamic acid (Lehmann, Koetzle & Hamilton, 1972), except for C(7)-O(8) and C(7)-O(9) which differ by almost 3or. The bond angles show equally good agreement. In the mixed crystal C-H bond distances range from 0.91 to 1.19./~ with an average of 1.04 while N-H distances range from 0.85 to 0.92 A with an average of 0.87 A. Although L-glutamic acid exists as the zwitterion, the C(2)-O(1) and C(2)-O(3) distances of (7) and (6)/k differ by more than 3or. The non-equivalence may be associated with the difference in hydrogen bonding. The amino and carboxyl groups are not coplanar, as indicated by the O(3)C(2)C(4)N(10) torsion angle of-34.5". The conformation of the glutamic acid chain is similar to that reported for pure glutamic acid with C(7)gauche L-Glutamic acid O(1)-C(2) C(2)-C(4) O(3)--C(2) C(4)-C(5) C(4)-N(10) O(1)C(2)0(3) 0(3)C(2)C(4) C(2)C(4)C(5) C(2)C(4)N(10) C(5)C(4)N(10) O(11)-C(12) O(13) -C(12) C(12)-C(14) C(14) -C(15) C(14)-N(18) C(l 5).-C(16) C(16)-C(17) C(I 7)-N(18) C(17) -O(19) O( 1)C(2)O(13) O( I)C(2)C(14) O( 3)C(2)C(14) C( 2)C(4)C(15) C( 2)C(4)N(18) C( 5)C(4)N(18) C( 4)C(5)C(16) C( 5)C(6)C(17) C(6)C(17)N(18) C( 17)N( 18)C(14) C(16)C(17)O(19) N(18)C(17)O(19) 260 (7) C(5)-C(6) 533 (7) C(7)--O(8) 237 (6) C(6)--C(7) 543 (9) C(7)-O(9) 502 (8) O(1)C(2)C(4) 26.9 (5) C(4)C(5)C(6) 17.1 (5) C(5)C(6)C(7) 07.3 (5) C(6)C(7)O(8) 08.9 (4) C(6)C(7)O(9) 11-2 (5) O(8)C(7)O(9) Pure sample (7) (2) (9) (2) (9) (3) (11) (3) (9) (2) (13) (3) (13) (2) (9) (3) (10) (2) (5) (2) 111.5(6) 111.4(I) (5) (2) (6) (1) (6) (I) (5) (2) (7) (1) (7) (2) (7) (2) (7) (2) (8) (2) (8) (2) 509 (8) 332 (7) 499 (8) 195 (9) 15.9 (4) 17.3 (6) 14.5 (6) 11.6 (6) 25.4(5) 22.9 (5) Table 4. Torsion angles ( )for L-glutam& acid-lpyroglutamie acid-water and DL-pyroglutamie acid Standard deviations average 0.8 for the mixed crystal and 0.3 for DL-pyroglutamic acid. L-Glutamic acid Neutron data* O( 1 )C(2)C(4)C(5) O(I)C(2)C(4)N(10) O(3)C(2)C(4)C(5) 86.1 O(3)C(2)C(4)N(10) C(2)C(4)C(5)C(6) N ( 10)C (4)C(5)C(6) C(4)C(5)C(6)C(7) I C(5)C(6)C (7)0(8) C(5)C(6)C(7)O(9) Pure crystal O(l l)c(12)c(14)c(15) O(13)C(12)C( 14)C (15) O(I 1)C(12)C(14)N(18) O(13)C(12)C(14)N(18) C( 12)C( 14)C(15)C(16) C(! 2)C(14)N(18)C(17) N ( 18)C ( 14)C ( 15)C (16) C( 14)C( 15)C(16)C(17) C(15)C(16)C(17)N(18) C( 16)C( 17)N( 18)C(14) C( 17)N( 18)C(14)C(15) C( 15)C( 16)C( 17)0(19) * Lehmann, Koetzle & Hamilton (1972).
4 3826 THE STRUCTURES OF C~H,~NO4.CsHTNO~.H,O AND C~HTNO, Fig. I. Unit-cell contents of the mixed crystal u-glutamic acid-t.-pyroglutamic acid-water viewed along the h axis. The a axis is horizontal. P Fig. 2. Crystal-packing diagram for DL-pyroglutamic acid. The a axis is horizontal and the b axis goes into the plane of the drawing. Table 5. Hydrogen-bond distances (/k) and angles (o)for the mixed crystal e-glutamic acid-l-pyroglutamic acid-water A H B A-H H...B A...B LA-H-B --Q-(-8} H(8) 0(20) N(10) H(10a) O(1') N(10) H(10b) O(13) N(10) H(10c) O(1") O(I1) H(II) 0(3') (20) H(20a) O(19) (20') H(20b') O(19) (synclinal) to C(4) with respect to the C(5)-C(6) bond, C(4)C(5)C(6)C(7) = The network of hydrogen bonds in the mixed crystal is similar to that reported for the structure of pure L- glutamic acid (Lehmann, Koetzle & Hamilton, 1972). The terminal carboxyl H(8) is hydrogen bonded strongly to a water molecule, 0(20)... H(8) = 1.63 A. Carboxyl 0(9) does not participate in hydrogen-bond formation although it experiences a short van der Waals contact with an aliphatic H atom. All three amino H atoms form hydrogen bonds with H(10a)..-O(l') = 1.97, H(10b)...0(13) = 2.11 and
5 ZENEI TAIRA AND WILLIAM H. WATSON 3827 H(10c)...O(l") = 1.93 A. The carboxyl O(11) of an t. pyroglutamic acid molecule is hydrogen bonded to 0(3') of an L-glutamic acid, H(I1)...O(3') = 1.48 A. The carbonyl O(19) is bound to the H atoms of two different water molecules with O(19)... H(20a) = 1.93 and 0(19)...H(20b') = 1.86 A. Although the amine H atom of pyroglutamic acid is directed toward 0(8) of a glutamic acid molecule, the N(16)-O(8) distance is A, indicating a very weak interaction. The network of hydrogen bonds stabilizes the structure and must be similar in stability to that in pure l,-glutamic acid because of the ease of co-crystallization. The conformation of i,-glutamic acid in the mixed crystal is the same as that in pure L-glutamic acid; however, the conformation of L-pyroglutamic acid differs significantly from that of m,-pyroglutamic acid in the pure crystal. The five-membered ring in the mixed crystal is nearly planar with a maximum internal torsion angle of 4.3, with A = 4.3 and tp,,, = 4-7 (Altona, Geise & Romers, 1968), and O(19)is coplanar with the ring. The five-membered ring in the pure crystal is intermediate between the half-chair and envelope conformations with d = 15.1 and 0%, = The torsion angles range from to Two hydrogen bonds, H(I I)...O(19') =!.72 and H(18')...O(13) = 2.05 A, are found in the structure of ol-pyroglutamic acid. The conformation of pyroglutamic acid in the mixed crystal is modified to accommodate the formation of a more extensive network of hydrogen bonds. We would like to thank the Robert A. Welch Foundation (P-074) for supporting this work and the National Science Foundation (CHE ) for providing the equipment. All computations were made at the Texas Christian University Computer Center. References ALTONA, A. C., GEISE, H. J. & ROMERS, C. (1968). Tetrahedron, 24, GERMAIN, G., MAIN, P. & WOOI.FSON, M. M. (1971). Acta Cryst. A27, HIROKAWA, S. (1955). Acta Cryst. 8, International Tables for X-ray Crystallography (1974). Vol. IV, pp Birmingham: Kynoch Press. JOHNSON, C. K. (1965). ORTEP. Report ORNL Oak Ridge National Laboratory, Tennessee. EEItMANN, M. S., KOETZLE, T. F. & HAMILTON, W. C. (1972). J. Crysr Mol. Struct. 2, PArTARm, V. & VENKATFSAN, K. (1972). Cryst. Struet. Commun. 1, Acta Cryst. (1977). B33, Structure Cristalline du Complexe 4,4',5,5'-T6tra6thylt6trathiofulval6ne- Bis(t6tracyanoquinodim6thane), (TETTF)(TCNQ)2 PAR J. L. GALIGNl~ Laboratoire de Chimie Organique Structurale, Universitd des Sciences et Techniques du Languedoc, Universitd des Sciences et Techniques du Languedoc, Montpellier CEDEX, France ET J. M. FABRE ET L. GIRAL Laboratoire de Chimie Organique Structurale, Universitd des Sciences et Techniques du Languedoc, Montpellier CEDEX, France (Recu le 2 mai 1977, acceptd le 24 mai 1977) The crystal structure of the complex (TETTF)(TCNQ) 2 has been determined by single-crystal X-ray techniques. This compound is monoclinic, space group C2/c, with a = (1), b = (6), c = (1) A, fl = (1), Z = 4, p,,, = 1-32 g cm '3. Intensities of 2894 reflexions were collected on an automatic diffractometer and 1678 of these were used for the structure determination. The structure was solved by Patterson and Fourier methods and refined by least-squares calculations to a final R of The packing comprises columns of molecules parallel to the c axis. In each column the sequence is...tettf- TCNQ-TCNQ-TETTF... and this explains the non-conductivity of the material. Dans le cadre de la recherche de nouveaux conducteurs organiques, la synth~se des complexes form+s en associant le t~tracyanoquinodimethane (TCNQ) avec des d~riv~s du t&rathiofulvalene (TTF) a &6 entreprise dans le laboratoire du Professeur Giral (Chimie Organique, Universit~ des Sciences et Techniques du
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