#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011462.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_2011462 _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 'Alanine-tryptophan monohydrate' _chemical_formula_moiety 'C14 H17 N3 O3, H2 O1' _chemical_formula_sum 'C14 H19 N3 O4' _chemical_formula_iupac 'C14 H17 N3 O3, H2 O1' _chemical_formula_weight 293.32 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 4.9475(5) _cell_length_b 8.2059(12) _cell_length_c 35.213(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1429.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.363 _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 .46933(19) -.08683(12) -.17340(3) .0391(3) Uani d . 1 . . O O2 .5989(3) -.38871(12) -.22298(3) .0450(3) Uani d . 1 . . O O3 .4148(2) -.55802(12) -.18147(3) .0436(3) Uani d . 1 . . O N1 .7162(3) .16433(14) -.21145(3) .0317(3) Uani d . 1 . . N N2 .8676(2) -.22006(13) -.16684(3) .0273(2) Uani d . 1 . . N N3 1.1100(3) -.3232(2) -.04242(4) .0611(4) Uani d . 1 . . N C1 .8795(3) .06174(15) -.18529(4) .0289(3) Uani d . 1 . . C C2 .7178(3) -.08945(15) -.17477(4) .0279(3) Uani d . 1 . . C C3 .9554(4) .16083(19) -.15034(4) .0397(4) Uani d . 1 . . C C4 .7538(3) -.37928(15) -.15802(4) .0285(3) Uani d . 1 . . C C5 .5713(3) -.44347(15) -.19035(4) .0301(3) Uani d . 1 . . C C6 .6120(3) -.38588(18) -.11921(4) .0363(3) Uani d . 1 . . C C7 .7871(3) -.33073(19) -.08698(4) .0381(3) Uani d . 1 . . C C8 .7888(3) -.1720(2) -.06972(4) .0396(3) Uani d . 1 . . C C9 .6351(4) -.0313(2) -.07466(5) .0482(4) Uani d . 1 . . C C10 .6911(5) .1046(3) -.05317(5) .0615(5) Uani d . 1 . . C C11 .8996(5) .1029(3) -.02634(5) .0677(6) Uani d . 1 . . C C12 1.0527(5) -.0330(3) -.02040(5) .0666(6) Uani d . 1 . . C C13 .9951(3) -.1716(2) -.04206(4) .0492(4) Uani d . 1 . . C C14 .9844(4) -.4183(3) -.06940(4) .0508(4) Uani d . 1 . . C H1NA .834(4) .242(2) -.2241(5) .056(5) Uiso d . 1 . . H H1NB .632(4) .104(2) -.2299(5) .050(5) Uiso d . 1 . . H H1NC .586(4) .228(2) -.1976(5) .052(5) Uiso d . 1 . . H H2N 1.036(4) -.2143(19) -.1701(5) .041(5) Uiso d . 1 . . H H3N 1.239(5) -.352(3) -.0277(7) .088(8) Uiso d . 1 . . H H1 1.040(3) .0265(17) -.1986(4) .029(4) Uiso d . 1 . . H H3A 1.072(4) .260(2) -.1571(5) .050(5) Uiso d . 1 . . H H3B .792(4) .201(2) -.1363(5) .055(5) Uiso d . 1 . . H H3C 1.044(4) .095(2) -.1324(5) .049(5) Uiso d . 1 . . H H4 .903(3) -.4547(18) -.1582(4) .031(4) Uiso d . 1 . . H H6A .558(4) -.5017(19) -.1152(4) .041(4) Uiso d . 1 . . H H6B .451(3) -.3183(18) -.1201(4) .037(4) Uiso d . 1 . . H H9 .499(4) -.029(2) -.0928(6) .061(6) Uiso d . 1 . . H H10 .592(5) .211(3) -.0582(6) .082(7) Uiso d . 1 . . H H11 .938(5) .208(3) -.0127(6) .077(7) Uiso d . 1 . . H H12 1.186(5) -.040(3) -.0024(7) .087(8) Uiso d . 1 . . H H14 1.034(4) -.532(2) -.0733(5) .058(6) Uiso d . 1 . . H O1W .1118(2) -.64928(13) -.24289(3) .0403(3) Uani d . 1 . . O H1WA .203(5) -.724(3) -.2554(6) .069(7) Uiso d . 1 . . H H1WB .213(5) -.606(3) -.2222(7) .078(7) 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 .0231(5) .0355(5) .0587(6) .0008(4) .0004(4) .0048(5) O2 .0576(7) .0439(6) .0334(5) -.0135(6) -.0102(5) .0034(4) O3 .0476(6) .0401(5) .0431(5) -.0153(5) .0004(5) -.0042(4) N1 .0346(6) .0281(5) .0325(6) .0002(5) -.0029(5) .0008(5) N2 .0227(6) .0258(5) .0334(6) -.0005(4) -.0017(5) .0002(4) N3 .0454(8) .0982(13) .0398(7) .0030(10) -.0121(7) .0054(8) C1 .0274(6) .0251(6) .0342(6) -.0002(6) -.0018(6) .0006(5) C2 .0272(6) .0272(6) .0293(6) -.0007(5) -.0010(5) -.0028(5) C3 .0464(9) .0347(7) .0379(7) -.0081(7) -.0095(7) -.0006(6) C4 .0297(7) .0246(6) .0313(6) .0012(5) -.0013(5) .0005(5) C5 .0320(7) .0231(6) .0352(7) .0020(6) -.0014(5) -.0031(5) C6 .0368(7) .0397(8) .0324(7) -.0069(7) .0010(6) .0017(6) C7 .0369(8) .0495(8) .0278(6) -.0036(7) .0016(6) .0045(6) C8 .0354(8) .0574(9) .0261(6) -.0094(7) .0046(5) -.0007(6) C9 .0498(10) .0571(10) .0378(8) -.0043(8) .0040(8) -.0049(7) C10 .0693(13) .0633(12) .0519(10) -.0097(11) .0158(9) -.0130(9) C11 .0696(13) .0822(14) .0513(10) -.0306(13) .0149(10) -.0241(10) C12 .0515(12) .1110(18) .0372(9) -.0309(13) .0023(8) -.0172(10) C13 .0375(8) .0783(12) .0319(7) -.0124(9) .0014(6) -.0016(8) C14 .0492(9) .0667(12) .0365(8) .0047(9) -.0022(7) .0079(8) O1W .0436(6) .0401(6) .0371(5) -.0013(5) -.0005(5) .0002(4) 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 . 1.2307(16) no O2 C5 . 1.2412(16) no O3 C5 . 1.2573(17) no N1 C1 . 1.4867(17) no N1 H1NA . .97(2) no N1 H1NB . .92(2) no N1 H1NC . .963(19) no N2 C2 . 1.3324(17) no N2 C4 . 1.4562(17) no N2 H2N . .842(19) no N3 C13 . 1.368(3) no N3 C14 . 1.378(2) no N3 H3N . .86(3) no C1 C2 . 1.5219(18) no C1 C3 . 1.5222(19) no C1 H1 . .967(15) no C3 H3A . 1.025(19) no C3 H3B . 1.00(2) no C3 H3C . .940(19) no C4 C6 . 1.5369(18) no C4 C5 . 1.5458(18) no C4 H4 . .963(16) no C6 C7 . 1.498(2) no C6 H6A . .996(16) no C6 H6B . .973(17) no C7 C14 . 1.361(2) no C7 C8 . 1.437(2) no C8 C9 . 1.394(2) no C8 C13 . 1.411(2) no C9 C10 . 1.376(3) no C9 H9 . .93(2) no C10 C11 . 1.399(3) no C10 H10 . 1.02(2) no C11 C12 . 1.364(3) no C11 H11 . 1.00(2) no C12 C13 . 1.399(3) no C12 H12 . .92(3) no C14 H14 . .972(19) no O1W H1WA . .88(2) no O1W H1WB . .95(2) no _cod_database_code 2011462