#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011463.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2011463 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e469 _journal_page_last e471 _publ_section_title ; Alaninyltryptophan hydrate, glycyltryptophan dihydrate and tryptophylglycine hydrate ; loop_ _publ_author_name 'Emge, T. J.' 'Agrawal, A.' 'Dalessio, J. P.' 'G. Dukovic' 'J. A. Inghrim' 'K. Janjua' 'M. Macaluso' 'L. L. Robertson' 'T. J. Stiglic' 'Y. Volovik' 'M. M. Georgiadis' _chemical_name_common 'Glycine-tryptophan dihydrate' _chemical_formula_moiety 'C13 H15 N3 O3, 2H2 O1' _chemical_formula_sum 'C13 H19 N3 O5' _chemical_formula_iupac 'C13 H15 N3 O3, 2H2 O1' _chemical_formula_weight 297.31 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 5.8404(6) _cell_length_b 8.2429(8) _cell_length_c 14.8299(10) _cell_angle_alpha 90.00 _cell_angle_beta 96.178(8) _cell_angle_gamma 90.00 _cell_volume 709.79(11) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.391 _diffrn_ambient_temperature 295(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 -.0226(3) -.2538(3) .36209(14) .0520(6) Uani d . 1 . . O O2 .0773(3) .1764(3) .38823(13) .0550(6) Uani d . 1 . . O O3 .3526(3) .1228(3) .30149(13) .0464(5) Uani d . 1 . . O N1 -.3879(4) -.3496(3) .44959(16) .0429(6) Uani d . 1 . . N N2 -.2160(3) -.0433(3) .29312(14) .0347(5) Uani d . 1 . . N N3 -.5126(5) -.0712(4) .0048(2) .0592(8) Uani d . 1 . . N C1 -.4259(5) -.2261(4) .3785(2) .0437(7) Uani d . 1 . . C C2 -.2004(4) -.1748(3) .34440(16) .0352(6) Uani d . 1 . . C C3 -.0202(4) .0227(3) .25173(16) .0319(5) Uani d . 1 . . C C4 .1498(4) .1133(3) .32004(15) .0338(5) Uani d . 1 . . C C5 -.1070(5) .1405(4) .17519(17) .0402(6) Uani d . 1 . . C C6 -.2446(4) .0631(4) .09479(17) .0384(6) Uani d . 1 . . C C7 -.1874(4) .0696(3) .00347(17) .0363(6) Uani d . 1 . . C C8 -.0060(5) .1392(4) -.03820(19) .0455(6) Uani d . 1 . . C C9 -.0042(6) .1212(5) -.1306(2) .0562(8) Uani d . 1 . . C C10 -.1759(6) .0374(5) -.1832(2) .0568(8) Uani d . 1 . . C C11 -.3573(6) -.0321(5) -.1450(2) .0543(8) Uani d . 1 . . C C12 -.3596(4) -.0153(4) -.05183(19) .0428(6) Uani d . 1 . . C C13 -.4445(5) -.0227(5) .0917(2) .0556(8) Uani d . 1 . . C H1NA -.524(8) -.363(6) .470(3) .087(13) Uiso d . 1 . . H H1NB -.286(6) -.324(5) .500(3) .065(11) Uiso d . 1 . . H H1NC -.335(7) -.440(6) .420(3) .087(14) Uiso d . 1 . . H H2N -.350(6) .013(5) .284(2) .055(9) Uiso d . 1 . . H H3N -.636(10) -.139(9) -.004(4) .15(2) Uiso d . 1 . . H H1A -.511(7) -.135(5) .399(3) .070(11) Uiso d . 1 . . H H1B -.539(6) -.268(5) .324(2) .057(9) Uiso d . 1 . . H H3 .062(4) -.071(4) .2285(17) .028(6) Uiso d . 1 . . H H5A -.195(6) .228(5) .203(2) .061(10) Uiso d . 1 . . H H5B .032(6) .195(5) .153(2) .058(10) Uiso d . 1 . . H H8 .117(5) .195(4) .002(2) .044(8) Uiso d . 1 . . H H9 .124(6) .161(6) -.162(2) .071(11) Uiso d . 1 . . H H10 -.178(5) .031(5) -.249(2) .053(9) Uiso d . 1 . . H H11 -.472(7) -.097(5) -.179(2) .071(12) Uiso d . 1 . . H H13 -.538(7) -.051(7) .141(3) .083(13) Uiso d . 1 . . H O1W .6617(5) .3387(4) .3906(3) .0977(13) Uani d . 1 . . O H1WA .543(8) .277(7) .361(3) .092(14) Uiso d . 1 . . H H1WB .788(12) .315(11) .367(4) .16(3) Uiso d . 1 . . H O2W .1908(4) -.4914(4) .4744(2) .0837(9) Uani d . 1 . . O H2WA .126(11) -.446(10) .419(4) .16(3) Uiso d . 1 . . H H2WB .0960 -.4338 .5232 .350 Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0398(10) .0575(13) .0609(12) .0160(10) .0161(8) .0205(11) O2 .0340(9) .0864(17) .0450(10) -.0016(10) .0062(8) -.0202(11) O3 .0234(8) .0554(12) .0609(11) -.0007(9) .0072(7) -.0066(11) N1 .0378(12) .0494(15) .0426(12) -.0033(11) .0089(10) .0050(12) N2 .0246(10) .0398(12) .0404(11) .0019(9) .0062(8) .0041(10) N3 .0438(12) .083(2) .0485(13) -.0217(15) -.0050(10) .0017(14) C1 .0320(13) .0516(18) .0479(15) -.0024(13) .0068(11) .0103(14) C2 .0323(12) .0389(14) .0346(11) .0021(11) .0050(9) .0019(11) C3 .0255(10) .0358(13) .0350(12) .0006(10) .0066(9) .0018(10) C4 .0259(10) .0396(14) .0359(11) .0039(11) .0031(9) .0028(11) C5 .0406(13) .0424(15) .0363(12) -.0049(13) -.0018(10) .0043(13) C6 .0333(11) .0430(14) .0375(12) -.0034(11) -.0024(10) .0043(12) C7 .0348(12) .0332(13) .0395(13) .0035(11) -.0029(10) .0049(11) C8 .0453(14) .0427(15) .0483(14) -.0047(13) .0040(11) .0089(13) C9 .0606(17) .057(2) .0533(16) .0027(17) .0166(14) .0121(16) C10 .071(2) .058(2) .0415(16) .0099(17) .0063(14) .0025(15) C11 .0580(18) .057(2) .0449(15) .0022(16) -.0081(14) -.0041(15) C12 .0370(13) .0439(16) .0454(14) -.0010(12) -.0048(11) .0026(13) C13 .0407(14) .080(2) .0456(15) -.0153(16) .0010(12) .0052(17) O1W .0459(15) .079(2) .165(3) .0081(14) -.0053(18) -.061(2) O2W .0462(13) .084(2) .120(2) -.0063(13) .0053(14) .0323(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 . 1.230(3) no O2 C4 . 1.251(3) no O3 C4 . 1.247(3) no N1 C1 . 1.465(4) no N1 H1NA . .89(5) no N1 H1NB . .93(4) no N1 H1NC . .93(5) no N2 C2 . 1.322(4) no N2 C3 . 1.460(3) no N2 H2N . .90(4) no N3 C13 . 1.366(4) no N3 C12 . 1.370(4) no N3 H3N . .91(6) no C1 C2 . 1.521(3) no C1 H1A . .97(4) no C1 H1B . 1.05(3) no C3 C4 . 1.534(3) no C3 C5 . 1.538(3) no C3 H3 . .99(3) no C5 C6 . 1.506(3) no C5 H5A . 1.00(4) no C5 H5B . 1.01(4) no C6 C13 . 1.362(4) no C6 C7 . 1.430(4) no C7 C8 . 1.405(4) no C7 C12 . 1.413(4) no C8 C9 . 1.379(4) no C8 H8 . 1.00(3) no C9 C10 . 1.387(5) no C9 H9 . .98(4) no C10 C11 . 1.379(5) no C10 H10 . .97(3) no C11 C12 . 1.390(4) no C11 H11 . .95(4) no C13 H13 . .99(4) no O1W H1WA . .93(5) no O1W H1WB . .87(7) no O2W H2WA . .94(7) no O2W H2WB . 1.068(3) no