#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/43/2014312.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_2014312 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2006 _journal_volume 62 _journal_page_first o111 _journal_page_last o114 _publ_section_title ; Comparison of the methyl ester of L-tyrosine chloride and its methanol monosolvate ; _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 'Bryndal, Iwona' 'Jaremko, Mariusz' 'Jaremko, \/Lukasz' 'Lis, Tadeusz' _chemical_name_common 'L-Tyrosine methyl ester hydrochloride' _chemical_formula_moiety 'C10 H14 N O3 + , Cl -' _chemical_formula_sum 'C10 H14 Cl N O3' _chemical_formula_iupac 'C10 H14 N O3 + , Cl -' _chemical_formula_weight 231.67 _chemical_melting_point 463 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.943(3) _cell_length_b 5.351(2) _cell_length_c 11.154(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.38(3) _cell_angle_gamma 90.00 _cell_volume 572.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.345 _diffrn_ambient_temperature 100(2) loop_ _atom_site_type_symbol _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 Cl Cl 0.03854(4) 0.40089(8) 0.83527(3) 0.01977(9) Uani d . 1 . . O O1 0.20259(14) 0.0622(3) 0.69078(11) 0.0257(3) Uani d . 1 . . H H1 0.1593 0.1525 0.7296 0.031 Uiso calc R 1 . . O O2 0.30256(14) 0.0529(2) 0.10206(12) 0.0245(3) Uani d . 1 . . O O3 0.48734(14) 0.3073(3) 0.16742(12) 0.0251(3) Uani d . 1 . . N N 0.11903(13) 0.4057(3) 0.12501(11) 0.0173(2) Uani d . 1 . . H H1N 0.0895 0.3701 0.0424 0.021 Uiso calc R 1 . . H H2N 0.0675 0.5338 0.1432 0.021 Uiso calc R 1 . . H H3N 0.1085 0.2683 0.1698 0.021 Uiso calc R 1 . . C C1 0.35278(19) 0.2531(3) 0.13858(15) 0.0174(3) Uani d . 1 . . C C2 0.26911(18) 0.4791(3) 0.15735(15) 0.0168(3) Uani d . 1 . . H H2 0.2800 0.6097 0.0965 0.020 Uiso calc R 1 . . C C3 0.31368(18) 0.5958(3) 0.28748(15) 0.0173(3) Uani d . 1 . . H H31 0.4156 0.6246 0.3092 0.021 Uiso calc R 1 . . H H32 0.2680 0.7610 0.2843 0.021 Uiso calc R 1 . . C C4 0.28019(17) 0.4442(3) 0.39032(14) 0.0172(3) Uani d . 1 . . C C5 0.17951(18) 0.5313(3) 0.44590(15) 0.0193(3) Uani d . 1 . . H H5 0.1295 0.6793 0.4150 0.023 Uiso calc R 1 . . C C6 0.15013(16) 0.4071(4) 0.54571(13) 0.0191(3) Uani d . 1 . . H H6 0.0812 0.4704 0.5825 0.023 Uiso calc R 1 . . C C7 0.22214(18) 0.1909(3) 0.59084(15) 0.0186(3) Uani d . 1 . . C C8 0.32103(17) 0.0968(3) 0.53435(15) 0.0180(3) Uani d . 1 . . H H8 0.3687 -0.0543 0.5636 0.022 Uiso calc R 1 . . C C9 0.34980(18) 0.2232(3) 0.43583(15) 0.0176(3) Uani d . 1 . . H H9 0.4180 0.1586 0.3985 0.021 Uiso calc R 1 . . C C10 0.5808(2) 0.1090(4) 0.1513(2) 0.0319(4) Uani d . 1 . . H H101 0.5544 0.0529 0.0646 0.048 Uiso calc R 1 . . H H102 0.5742 -0.0315 0.2059 0.048 Uiso calc R 1 . . H H103 0.6768 0.1717 0.1727 0.048 Uiso calc R 1 . . 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 Cl 0.02294(18) 0.01974(17) 0.01706(16) -0.00036(19) 0.00605(13) -0.00079(18) O1 0.0320(7) 0.0254(7) 0.0238(6) 0.0060(6) 0.0149(5) 0.0075(6) O2 0.0299(7) 0.0140(5) 0.0306(7) 0.0004(6) 0.0097(5) -0.0017(5) O3 0.0228(6) 0.0232(6) 0.0298(7) 0.0023(5) 0.0079(5) -0.0060(5) N 0.0205(6) 0.0158(5) 0.0147(5) -0.0003(8) 0.0028(4) -0.0017(7) C1 0.0235(8) 0.0164(7) 0.0131(7) 0.0016(6) 0.0061(6) 0.0019(6) C2 0.0200(8) 0.0145(7) 0.0157(7) -0.0008(6) 0.0043(6) 0.0006(6) C3 0.0201(8) 0.0152(7) 0.0163(7) -0.0022(7) 0.0040(6) -0.0011(6) C4 0.0172(7) 0.0193(9) 0.0140(6) -0.0005(6) 0.0021(5) -0.0008(6) C5 0.0218(8) 0.0170(8) 0.0168(7) 0.0029(7) 0.0012(6) 0.0002(6) C6 0.0186(7) 0.0219(7) 0.0179(7) 0.0027(9) 0.0066(5) 0.0002(9) C7 0.0203(8) 0.0198(8) 0.0160(7) -0.0028(7) 0.0057(6) -0.0014(7) C8 0.0181(8) 0.0158(7) 0.0194(8) 0.0024(7) 0.0039(6) 0.0004(7) C9 0.0170(8) 0.0180(8) 0.0171(7) -0.0004(6) 0.0031(6) -0.0029(6) C10 0.0264(10) 0.0337(11) 0.0373(10) 0.0065(9) 0.0115(8) -0.0070(9) 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 C7 . 1.368(2) yes O1 H1 . 0.8400 no O2 C1 . 1.206(2) yes O3 C1 . 1.323(2) yes O3 C10 . 1.453(2) yes N C2 . 1.492(2) yes N H1N . 0.9100 no N H2N . 0.9100 no N H3N . 0.9100 no C1 C2 . 1.514(2) yes C2 C3 . 1.534(2) yes C2 H2 . 1.0000 no C3 C4 . 1.513(2) yes C3 H31 . 0.9900 no C3 H32 . 0.9900 no C4 C5 . 1.390(2) yes C4 C9 . 1.396(2) yes C5 C6 . 1.392(2) yes C5 H5 . 0.9500 no C6 C7 . 1.383(3) yes C6 H6 . 0.9500 no C7 C8 . 1.395(2) yes C8 C9 . 1.383(2) yes C8 H8 . 0.9500 no C9 H9 . 0.9500 no C10 H101 . 0.9800 no C10 H102 . 0.9800 no C10 H103 . 0.9800 no _cod_database_code 2014312