#------------------------------------------------------------------------------ #$Date: 2016-01-29 14:35:07 +0200 (Fri, 29 Jan 2016) $ #$Revision: 175291 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000001.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_5000001 loop_ _publ_author_name 'Mostad, Arvid' 'Nissen, Hans Martin' 'R\/omming, Christian' _publ_section_title ; Crystal Structure of L-Tyrosine ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 3819 _journal_page_last 3833 _journal_paper_doi 10.3891/acta.chem.scand.26-3819 _journal_volume 26 _journal_year 1972 _chemical_formula_sum 'C9 H11 N O3' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.913(5) _cell_length_b 21.116(3) _cell_length_c 5.829(4) _cod_chemical_formula_sum_orig 'C9 H11 N1 O3' _cod_database_code 5000001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.54146 0.40561 0.35382 C2 C 0.59675 0.43336 0.56092 C3 C 0.57417 0.49774 0.59840 C4 C 0.49410 0.53547 0.42897 C5 C 0.43388 0.50888 0.22293 C6 C 0.45900 0.44421 0.18657 C7 C 0.57507 0.33558 0.31222 C8 C 0.40003 0.29337 0.36562 C9 C 0.32403 0.30518 0.60854 H1 H 0.44230 0.61540 0.38190 H2 H 0.19760 0.34150 0.19340 H3 H 0.14450 0.27800 0.22270 H4 H 0.29810 0.30020 0.05420 H5 H 0.65590 0.40680 0.67050 H6 H 0.61000 0.51770 0.73500 H7 H 0.37580 0.53550 0.10900 H8 H 0.42110 0.42550 0.03160 H9 H 0.68150 0.32070 0.40280 H10 H 0.61430 0.32790 0.14420 H11 H 0.43920 0.25010 0.34620 N1 N 0.24134 0.30395 0.19616 O1 O 0.48139 0.59909 0.47104 O2 O 0.16646 0.33312 0.62615 O3 O 0.42813 0.28568 0.77069 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.20 N 0.68 O 0.68