data_2011464 _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 'Tryptophan-glycine monohydrate' _chemical_formula_moiety 'C13 H15 N3 O3, H2 O1' _chemical_formula_sum 'C13 H17 N3 O4' _chemical_formula_iupac 'C13 H15 N3 O3, H2 O1' _chemical_formula_weight 279.30 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 41' _symmetry_space_group_name_Hall 'P 41' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z+1/4' '-x, -y, z+1/2' 'y, -x, z+3/4' _cell_length_a 16.128(2) _cell_length_b 16.128(2) _cell_length_c 5.1950(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1351.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.373 _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 .1942(3) .2068(3) .1682(7) .0550(12) Uani d . 1 . . O O2 .2508(3) .0199(3) .1125(9) .0586(12) Uani d D 1 . . O O3 .3419(3) .0621(3) .4073(8) .0552(12) Uani d D 1 . . O N1 .0632(4) .2361(4) -.1287(11) .0523(14) Uani d D 1 . . N N2 .1340(4) .4892(4) .1427(11) .0573(15) Uani d D 1 . . N N3 .2758(4) .1674(4) -.1616(9) .0509(14) Uani d D 1 . . N C1 .2076(4) .2019(3) -.0678(11) .0452(15) Uani d . 1 . . C C2 .1455(4) .2368(4) -.2544(11) .0436(15) Uani d D 1 . . C C3 .1664(4) .3249(4) -.3446(12) .0454(15) Uani d D 1 . . C C4 .1698(4) .3887(4) -.1322(12) .0437(14) Uani d . 1 . . C C5 .2388(4) .4055(3) .0285(11) .0389(13) Uani d . 1 . . C C6 .3186(4) .3756(4) .0454(12) .0498(16) Uani d D 1 . . C C7 .3718(5) .4052(4) .2331(14) .0589(18) Uani d D 1 . . C C8 .3459(5) .4677(4) .4008(13) .0559(17) Uani d D 1 . . C C9 .2671(5) .4994(4) .3874(14) .0563(17) Uani d D 1 . . C C10 .2143(4) .4693(4) .1969(11) .0442(14) Uani d . 1 . . C C11 .1082(4) .4402(4) -.0644(14) .0518(16) Uani d D 1 . . C C12 .3381(4) .1353(4) .0114(14) .0513(16) Uani d D 1 . . C C13 .3060(4) .0668(4) .1831(12) .0469(15) Uani d . 1 . . C H1NA .025(3) .268(3) -.217(14) .08(2) Uiso d D 1 . . H H1NB .071(6) .266(4) .032(11) .15(4) Uiso d D 1 . . H H1NC .040(3) .185(3) -.088(12) .07(2) Uiso d D 1 . . H H2N .105(3) .533(3) .177(13) .040(16) Uiso d D 1 . . H H3N .283(4) .160(4) -.321(8) .06(2) Uiso d D 1 . . H H2 .136(4) .195(3) -.368(11) .055(19) Uiso d D 1 . . H H3A .222(2) .324(3) -.412(11) .034(14) Uiso d D 1 . . H H3B .113(2) .338(3) -.428(11) .040(15) Uiso d D 1 . . H H6 .337(3) .331(3) -.048(10) .036(15) Uiso d D 1 . . H H7 .432(3) .392(4) .241(17) .07(2) Uiso d D 1 . . H H8 .390(3) .486(4) .502(12) .056(19) Uiso d D 1 . . H H9 .239(4) .543(3) .479(14) .07(2) Uiso d D 1 . . H H11 .050(2) .446(4) -.099(14) .055(17) Uiso d D 1 . . H H12A .360(3) .185(3) .106(13) .057(19) Uiso d D 1 . . H H12B .387(2) .119(3) -.088(10) .030(13) Uiso d D 1 . . H O1W .0890(4) .0528(4) -.011(2) .119(3) Uani d D 1 . . O H1WA .087(4) .003(3) -.116(12) .07(2) Uiso d D 1 . . H H1WB .141(4) .048(5) .075(19) .14(5) Uiso d 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 .074(3) .075(3) .015(2) .012(2) .003(2) -.005(2) O2 .073(3) .061(3) .043(3) -.014(2) -.006(2) -.001(2) O3 .070(3) .075(3) .021(2) -.004(2) -.003(2) .008(2) N1 .064(4) .065(4) .028(3) -.005(3) -.002(3) .007(3) N2 .069(4) .060(3) .043(3) .013(3) .007(3) -.015(3) N3 .070(4) .065(3) .017(2) .005(3) .009(3) .002(2) C1 .071(4) .045(3) .020(3) -.007(3) .004(3) .002(3) C2 .058(4) .054(4) .019(3) .003(3) -.002(3) -.005(3) C3 .056(4) .058(4) .022(3) -.001(3) -.006(3) -.001(3) C4 .052(3) .051(3) .028(3) .005(3) .004(3) .009(3) C5 .053(3) .043(3) .021(3) .003(3) .005(3) .001(2) C6 .069(4) .052(4) .028(3) .008(3) .003(3) -.003(3) C7 .067(5) .068(4) .042(4) -.001(4) -.005(4) .012(3) C8 .072(5) .067(4) .028(3) -.019(4) -.007(4) -.002(3) C9 .080(5) .062(4) .027(3) -.011(4) .002(3) -.004(3) C10 .060(4) .048(3) .025(3) -.006(3) .008(3) -.003(3) C11 .055(4) .059(4) .042(4) -.005(3) -.002(3) .006(3) C12 .057(4) .057(4) .039(3) .005(3) .007(3) .007(3) C13 .051(3) .056(4) .034(3) .000(3) .011(3) .002(3) O1W .093(5) .115(6) .148(8) -.016(4) -.006(5) -.027(5) 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 C1 . 1.247(7) no O2 C13 . 1.224(7) no O2 H1WB . 1.84(6) no O3 C13 . 1.303(8) no O3 H1NA 4 1.95(4) no O3 H2N 2_655 2.14(4) no N1 C2 . 1.480(8) no N1 H1NA . .93(4) no N1 H1NB . .97(4) no N1 H1NC . .93(4) no N2 C10 . 1.364(8) no N2 C11 . 1.399(9) no N2 H2N . .86(3) no N3 C1 . 1.326(8) no N3 C12 . 1.444(8) no N3 H3N . .85(4) no C1 C2 . 1.503(9) no C2 C3 . 1.533(8) no C2 H2 . .91(4) no C3 C4 . 1.510(8) no C3 H3A . .97(3) no C3 H3B . .98(3) no C4 C11 . 1.341(9) no C4 C5 . 1.417(8) no C5 C6 . 1.377(8) no C5 C10 . 1.407(8) no C6 C7 . 1.384(9) no C6 H6 . .92(3) no C7 C8 . 1.396(10) no C7 H7 . 1.00(4) no C8 C9 . 1.371(10) no C8 H8 . .93(4) no C9 C10 . 1.394(9) no C9 H9 . .96(4) no C11 H11 . .95(4) no C12 C13 . 1.512(9) no C12 H12A . 1.01(4) no C12 H12B . .97(3) no O1W H1WA 2 1.75(4) no O1W H1NC . 2.30(5) no O1W H1WA . .97(4) no O1W H1WB . .95(4) no