#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200281.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_2200281 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o535 _journal_page_last o537 _publ_section_title ; S-benzyl-L-cysteine ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Troup, Susan D.' 'Ward, Mark F.' 'Jaspars, Marcel' 'Harrison, William T. A.' _chemical_formula_moiety 'C10 H13 N O2 S' _chemical_formula_sum 'C10 H13 N O2 S' _chemical_formula_iupac 'C10 H13 N O2 S' _chemical_formula_weight 211.28 _chemical_melting_point 481 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.4224(2) _cell_length_b 5.09470(10) _cell_length_c 21.5510(7) _cell_angle_alpha 90.00 _cell_angle_beta 94.8950(9) _cell_angle_gamma 90.00 _cell_volume 1030.77(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.361 _diffrn_ambient_temperature 293(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 S1 .46331(10) 1.11851(18) .21713(4) .0267(3) Uani d . 1 . . S O1 .1623(2) .8349(5) .04598(11) .0207(6) Uani d . 1 . . O O2 .2276(3) .4435(5) .08454(12) .0240(6) Uani d . 1 . . O N1 .4283(3) 1.0318(5) .07619(12) .0172(6) Uani d . 1 . . N H1A .3756 1.1752 .0825 .021 Uiso calc R 1 . . H H1B .4202 .9908 .0354 .021 Uiso calc R 1 . . H H1C .5202 1.0645 .0887 .021 Uiso calc R 1 . . H C1 .2457(4) .6805(7) .07759(15) .0168(8) Uani d . 1 . . C C2 .3768(4) .8085(7) .11256(15) .0174(8) Uani d . 1 . . C H21 .4528 .6779 .1195 .021 Uiso calc R 1 . . H C3 .3335(4) .9074(8) .17537(15) .0205(8) Uani d . 1 . . C H31 .3167 .7570 .2013 .025 Uiso calc R 1 . . H H32 .2444 1.0025 .1684 .025 Uiso calc R 1 . . H C4 .6018(4) .8877(9) .24731(16) .0284(9) Uani d . 1 . . C H41 .5912 .7247 .2241 .034 Uiso calc R 1 . . H H42 .6946 .9602 .2408 .034 Uiso calc R 1 . . H C5 .5953(4) .8308(8) .31577(17) .0265(9) Uani d . 1 . . C C6 .6746(5) .9809(11) .35949(19) .0433(11) Uani d . 1 . . C H61 .7327 1.1148 .3468 .052 Uiso calc R 1 . . H C7 .6668(6) .9295(11) .4233(2) .0534(14) Uani d . 1 . . C H71 .7204 1.0298 .4527 .064 Uiso calc R 1 . . H C8 .5814(5) .7341(10) .4423(2) .0458(12) Uani d . 1 . . C H81 .5771 .7017 .4846 .055 Uiso calc R 1 . . H C9 .5016(5) .5851(10) .39901(19) .0450(11) Uani d . 1 . . C H91 .4424 .4532 .4118 .054 Uiso calc R 1 . . H C10 .5103(5) .6335(9) .33596(19) .0398(10) Uani d . 1 . . C H101 .4575 .5306 .3068 .048 Uiso calc R 1 . . H S2 -.08617(12) .37634(18) .21438(4) .0309(3) Uani d . 1 . . S O3 -.3769(2) .5097(5) .05489(11) .0196(5) Uani d . 1 . . O O4 -.2800(2) .1397(5) .09592(11) .0204(5) Uani d . 1 . . O N2 -.1222(3) .7327(6) .04447(13) .0171(6) Uani d . 1 . . N H2A -.1790 .8639 .0554 .021 Uiso calc R 1 . . H H2B -.1514 .6775 .0058 .021 Uiso calc R 1 . . H H2C -.0319 .7907 .0452 .021 Uiso calc R 1 . . H C11 -.2744(3) .3746(7) .07859(15) .0168(7) Uani d . 1 . . C C12 -.1296(4) .5098(7) .08928(15) .0175(7) Uani d . 1 . . C H121 -.0546 .3829 .0821 .021 Uiso calc R 1 . . H C13 -.1006(4) .6252(8) .15456(15) .0219(7) Uani d . 1 . . C H131 -.1770 .7448 .1625 .026 Uiso calc R 1 . . H H132 -.0127 .7253 .1565 .026 Uiso calc R 1 . . H C14 -.0065(5) .5798(9) .27778(16) .0354(10) Uani d . 1 . . C H141 .0712 .6818 .2634 .042 Uiso calc R 1 . . H H142 -.0771 .7005 .2914 .042 Uiso calc R 1 . . H C15 .0484(4) .4066(8) .33126(17) .0271(9) Uani d . 1 . . C C16 .1598(4) .2400(10) .3240(2) .0394(11) Uani d . 1 . . C H161 .2009 .2355 .2863 .047 Uiso calc R 1 . . H C17 .2123(5) .0764(11) .3729(2) .0503(13) Uani d . 1 . . C H171 .2875 -.0374 .3677 .060 Uiso calc R 1 . . H C18 .1520(5) .0858(11) .4282(2) .0476(13) Uani d . 1 . . C H181 .1865 -.0224 .4608 .057 Uiso calc R 1 . . H C19 .0422(6) .2517(10) .43601(19) .0459(12) Uani d . 1 . . C H191 .0024 .2568 .4740 .055 Uiso calc R 1 . . H C20 -.0112(5) .4134(9) .38788(19) .0366(10) Uani d . 1 . . C H201 -.0867 .5261 .3935 .044 Uiso calc R 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 S1 .0342(5) .0315(5) .0134(5) -.0019(5) -.0045(4) -.0061(4) O1 .0178(12) .0269(13) .0165(13) -.0021(11) -.0040(10) .0047(11) O2 .0238(14) .0217(13) .0259(15) -.0008(11) -.0019(11) .0004(11) N1 .0185(14) .0240(16) .0085(14) -.0041(13) -.0017(11) -.0034(12) C1 .0179(17) .0223(19) .0107(17) .0007(14) .0039(13) -.0025(14) C2 .0211(17) .0197(18) .0109(17) .0000(14) -.0016(14) .0001(13) C3 .0182(17) .031(2) .0126(17) .0004(17) .0007(13) -.0023(16) C4 .0258(19) .043(2) .0153(18) .0034(19) -.0034(14) -.0037(19) C5 .029(2) .035(2) .0149(19) .0086(18) -.0031(15) -.0063(17) C6 .043(3) .058(3) .026(2) -.006(2) -.0104(19) -.005(2) C7 .071(3) .067(4) .018(2) -.004(3) -.017(2) -.012(2) C8 .067(3) .050(3) .020(2) .018(3) -.002(2) -.001(2) C9 .070(3) .041(3) .024(2) .001(3) .003(2) .004(2) C10 .059(3) .037(2) .022(2) -.001(2) -.0042(19) -.005(2) S2 .0453(6) .0316(5) .0138(5) -.0124(5) -.0096(4) .0055(4) O3 .0158(12) .0295(13) .0132(12) .0004(11) -.0002(9) .0004(11) O4 .0230(13) .0199(12) .0181(13) -.0023(11) .0002(10) -.0002(11) N2 .0153(14) .0229(14) .0127(15) -.0026(13) -.0007(11) -.0004(12) C11 .0163(17) .0243(18) .0100(16) -.0012(16) .0025(13) -.0029(16) C12 .0208(18) .0190(16) .0125(17) .0000(15) -.0007(14) .0020(14) C13 .0313(19) .0227(16) .0108(17) -.0074(19) -.0035(14) .0017(17) C14 .050(2) .041(2) .014(2) -.006(2) -.0077(18) -.0020(19) C15 .035(2) .030(2) .0150(18) -.0072(18) -.0062(15) -.0006(17) C16 .035(2) .057(3) .026(2) -.005(2) -.0008(19) -.005(2) C17 .043(3) .060(3) .045(3) .013(3) -.013(2) .001(3) C18 .061(3) .053(3) .025(2) -.002(3) -.017(2) .010(2) C19 .070(3) .053(3) .015(2) -.009(3) .005(2) .003(2) C20 .045(2) .044(3) .021(2) .003(2) .0019(18) -.007(2) 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 S1 C3 . 1.810(3) yes S1 C4 . 1.834(4) yes O1 C1 . 1.268(4) yes O2 C1 . 1.230(4) yes N1 C2 . 1.486(4) yes N1 H1A . .9000 ? N1 H1B . .9000 ? N1 H1C . .9000 ? C1 C2 . 1.536(4) yes C2 C3 . 1.532(5) yes C2 H21 . .9800 ? C3 H31 . .9700 ? C3 H32 . .9700 ? C4 C5 . 1.510(5) yes C4 H41 . .9700 ? C4 H42 . .9700 ? C5 C10 . 1.379(6) ? C5 C6 . 1.382(6) ? C6 C7 . 1.407(6) ? C6 H61 . .9300 ? C7 C8 . 1.365(7) ? C7 H71 . .9300 ? C8 C9 . 1.375(6) ? C8 H81 . .9300 ? C9 C10 . 1.390(6) ? C9 H91 . .9300 ? C10 H101 . .9300 ? S2 C13 . 1.805(4) yes S2 C14 . 1.825(4) yes O3 C11 . 1.258(4) yes O4 C11 . 1.256(4) yes N2 C12 . 1.496(4) yes N2 H2A . .9000 ? N2 H2B . .9000 ? N2 H2C . .9000 ? C11 C12 . 1.528(5) yes C12 C13 . 1.528(5) yes C12 H121 . .9800 ? C13 H131 . .9700 ? C13 H132 . .9700 ? C14 C15 . 1.508(5) yes C14 H141 . .9700 ? C14 H142 . .9700 ? C15 C16 . 1.369(6) ? C15 C20 . 1.386(6) ? C16 C17 . 1.399(6) ? C16 H161 . .9300 ? C17 C18 . 1.365(7) ? C17 H171 . .9300 ? C18 C19 . 1.358(7) ? C18 H181 . .9300 ? C19 C20 . 1.385(6) ? C19 H191 . .9300 ? C20 H201 . .9300 ? _cod_database_code 2200281