#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100238.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_2100238 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 58 _journal_page_last 68 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety 'C3 H7 N1 O3' _chemical_formula_sum 'C3 H7 N O3' _chemical_formula_weight 105.09 _symmetry_cell_setting orthorhombic _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 8.4365(10) _cell_length_b 8.9506(19) _cell_length_c 5.5512(6) _cell_measurement_temperature 293 _cell_volume 419.18(11) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.665 _[local]_cod_chemical_formula_sum_orig 'C3 H7 N1 O3' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2100238 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 0.1103(13) 0.196(3) -0.1428(13) 0.033(2) Uiso 1.0000 . . C C2 0.0759(10) 0.246(2) 0.1144(14) 0.033(2) Uiso 1.0000 . . C C3 0.0724(10) 0.414(2) 0.135(2) 0.034(2) Uiso 1.0000 . . C N1 0.1967(11) 0.184(3) 0.2815(17) 0.033(2) Uiso 1.0000 . . N O1 0.2262(11) 0.115(2) -0.1787(15) 0.034(2) Uiso 1.0000 . . O O2 0.0192(10) 0.245(3) -0.3007(15) 0.034(2) Uiso 1.0000 . . O O3 0.2244(10) 0.476(2) 0.0760(18) 0.036(2) Uiso 1.0000 . . O H7 0.279(10) 0.48(2) 0.211(9) 0.0433 Uiso 1.0000 . . H H1 -0.0302 0.2067 0.1626 0.0389 Uiso 1.0000 . . H H2 0.0437 0.4431 0.3030 0.0402 Uiso 1.0000 . . H H3 -0.0087 0.4550 0.0204 0.0402 Uiso 1.0000 . . H H6 0.1984 0.0841 0.2689 0.0388 Uiso 1.0000 . . H H4 0.2928 0.2212 0.2432 0.0388 Uiso 1.0000 . . H H5 0.1724 0.2103 0.4338 0.0388 Uiso 1.0000 . . H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . . 1.525(8) yes C1 O1 . . 1.235(8) yes C1 O2 . . 1.246(8) yes C2 C3 . . 1.510(9) yes C2 N1 . . 1.485(8) yes C2 H1 . . 0.998 no C3 O3 . . 1.436(8) yes C3 H2 . . 0.999 no C3 H3 . . 1.002 no N1 H6 . . 0.896 no N1 H4 . . 0.902 no N1 H5 . . 0.901 no O3 H7 . . 0.881(9) no