#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014313.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_2014313 _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 ; loop_ _publ_author_name 'Bryndal, Iwona' 'Jaremko, Mariusz' 'Jaremko, \/Lukasz' 'Lis, Tadeusz' _chemical_name_common 'L-tyrosine methyl ester hydrochloride methanol solvate' _chemical_formula_moiety 'C10 H14 N O3 + , Cl - , C H4 O' _chemical_formula_sum 'C11 H18 Cl N O4' _chemical_formula_iupac 'C10 H14 N O3 + , Cl - , C H4 O' _chemical_formula_weight 263.71 _chemical_melting_point 463 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 5.424(2) _cell_length_b 11.080(3) _cell_length_c 21.647(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1300.9(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.346 _diffrn_ambient_temperature 100(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 Cl Cl 0.49594(9) 0.66526(4) 0.90812(2) 0.01987(17) Uani d . 1 . . O O1 0.4936(3) 0.24977(13) 0.81774(7) 0.0258(3) Uani d . 1 . . H H1 0.5736 0.3034 0.8364 0.031 Uiso calc R 1 . . O O2 0.4029(3) 0.43158(14) 0.52895(7) 0.0217(3) Uani d . 1 . . O O3 0.2138(3) 0.60732(14) 0.55071(7) 0.0241(4) Uani d . 1 . . N N 0.0024(4) 0.29849(15) 0.55319(7) 0.0183(3) Uani d . 1 . . H H1N 0.0125 0.2836 0.5119 0.022 Uiso calc R 1 . . H H2N -0.1322 0.2604 0.5690 0.022 Uiso calc R 1 . . H H3N 0.1406 0.2706 0.5722 0.022 Uiso calc R 1 . . C C1 0.2246(4) 0.48728(19) 0.54612(9) 0.0179(4) Uani d . 1 . . C C2 -0.0202(4) 0.43061(18) 0.56370(9) 0.0188(4) Uani d . 1 . . H H2 -0.1488 0.4624 0.5349 0.023 Uiso calc R 1 . . C C3 -0.1041(4) 0.4575(2) 0.63007(10) 0.0209(5) Uani d . 1 . . H H31 -0.1095 0.5461 0.6359 0.025 Uiso calc R 1 . . H H32 -0.2738 0.4264 0.6355 0.025 Uiso calc R 1 . . C C4 0.0588(4) 0.4034(2) 0.67962(10) 0.0196(4) Uani d . 1 . . C C5 0.0094(5) 0.28870(18) 0.70304(9) 0.0211(4) Uani d . 1 . . H H5 -0.1287 0.2449 0.6880 0.025 Uiso calc R 1 . . C C6 0.1593(4) 0.2374(2) 0.74811(10) 0.0232(5) Uani d . 1 . . H H6 0.1250 0.1586 0.7632 0.028 Uiso calc R 1 . . C C7 0.3591(4) 0.3015(2) 0.77104(9) 0.0207(4) Uani d . 1 . . C C8 0.4124(4) 0.41596(19) 0.74803(9) 0.0201(5) Uani d . 1 . . H H8 0.5499 0.4597 0.7635 0.024 Uiso calc R 1 . . C C9 0.2634(4) 0.46629(19) 0.70221(10) 0.0201(4) Uani d . 1 . . H H9 0.3012 0.5440 0.6862 0.024 Uiso calc R 1 . . C C10 0.4393(4) 0.6708(2) 0.53444(11) 0.0263(5) Uani d . 1 . . H H101 0.4885 0.6488 0.4924 0.039 Uiso calc R 1 . . H H102 0.5705 0.6484 0.5634 0.039 Uiso calc R 1 . . H H103 0.4109 0.7581 0.5366 0.039 Uiso calc R 1 . . O O4 0.7358(3) 0.41512(14) 0.88760(7) 0.0261(4) Uani d . 1 . . H H4 0.6493 0.4767 0.8940 0.031 Uiso calc R 1 . . C C11 0.9791(5) 0.4510(2) 0.87049(12) 0.0325(5) Uani d . 1 . . H H11 0.9785 0.4797 0.8277 0.049 Uiso calc R 1 . . H H12 1.0909 0.3819 0.8742 0.049 Uiso calc R 1 . . H H13 1.0349 0.5160 0.8978 0.049 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 0.0151(2) 0.0227(3) 0.0218(3) 0.0011(2) 0.0001(2) -0.00282(15) O1 0.0310(8) 0.0210(7) 0.0252(7) 0.0018(8) -0.0091(8) 0.0010(5) O2 0.0158(7) 0.0235(8) 0.0259(8) 0.0011(6) 0.0024(6) -0.0002(6) O3 0.0224(8) 0.0187(7) 0.0310(8) -0.0004(6) 0.0042(7) 0.0011(6) N 0.0140(7) 0.0223(8) 0.0188(8) -0.0025(8) -0.0001(8) -0.0006(6) C1 0.0174(10) 0.0177(9) 0.0185(9) -0.0003(8) -0.0037(8) 0.0010(7) C2 0.0128(9) 0.0224(10) 0.0213(9) -0.0013(9) 0.0005(9) 0.0001(7) C3 0.0167(9) 0.0249(11) 0.0211(10) 0.0011(8) 0.0007(8) 0.0000(8) C4 0.0160(11) 0.0234(10) 0.0195(9) 0.0012(7) 0.0034(7) -0.0029(8) C5 0.0195(9) 0.0239(10) 0.0198(9) -0.0032(10) 0.0011(9) -0.0023(7) C6 0.0264(11) 0.0226(11) 0.0205(10) -0.0032(9) 0.0011(9) 0.0007(8) C7 0.0200(10) 0.0226(10) 0.0194(10) 0.0027(8) -0.0009(8) 0.0004(8) C8 0.0177(10) 0.0221(11) 0.0205(10) -0.0011(8) -0.0002(8) -0.0026(9) C9 0.0168(9) 0.0204(10) 0.0232(10) 0.0002(8) 0.0028(8) 0.0000(8) C10 0.0233(11) 0.0224(10) 0.0331(11) -0.0057(8) 0.0022(9) 0.0011(9) O4 0.0243(8) 0.0219(8) 0.0321(8) 0.0023(7) -0.0010(7) -0.0026(6) C11 0.0268(12) 0.0355(12) 0.0351(12) 0.0034(12) 0.0053(11) -0.0003(10) 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 . 1.372(3) yes O1 H1 . 0.8400 no O2 C1 . 1.206(3) yes O3 C1 . 1.335(3) yes O3 C10 . 1.454(3) yes N C2 . 1.487(2) yes N H1N . 0.9100 no N H2N . 0.9100 no N H3N . 0.9100 no C1 C2 . 1.517(3) yes C2 C3 . 1.536(3) yes C2 H2 . 1.0000 no C3 C4 . 1.513(3) yes C3 H31 . 0.9900 no C3 H32 . 0.9900 no C4 C5 . 1.394(3) no C4 C9 . 1.399(3) no C5 C6 . 1.392(3) no C5 H5 . 0.9500 no C6 C7 . 1.388(3) yes C6 H6 . 0.9500 no C7 C8 . 1.392(3) yes C8 C9 . 1.396(3) 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 O4 C11 . 1.427(3) no O4 H4 . 0.8400 no C11 H11 . 0.9800 no C11 H12 . 0.9800 no C11 H13 . 0.9800 no