#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100237.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_2100237 _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 8.5213(13) _cell_length_b 9.172(2) _cell_length_c 5.5847(8) _cell_measurement_temperature 293 _cell_volume 436.47(15) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.599 _[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 2100237 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 0.1122(15) 0.195(2) -0.1399(14) 0.038(2) Uiso 1.0000 . . C C2 0.0795(11) 0.243(2) 0.1165(15) 0.038(2) Uiso 1.0000 . . C C3 0.0764(11) 0.407(2) 0.138(2) 0.039(3) Uiso 1.0000 . . C N1 0.2010(12) 0.184(3) 0.2804(17) 0.037(3) Uiso 1.0000 . . N O1 0.2254(12) 0.114(2) -0.1768(16) 0.039(3) Uiso 1.0000 . . O O2 0.0237(10) 0.246(3) -0.2964(16) 0.039(3) Uiso 1.0000 . . O O3 0.2262(11) 0.468(2) 0.076(2) 0.042(3) Uiso 1.0000 . . O H7 0.260(13) 0.51(2) 0.205(15) 0.0500 Uiso 1.0000 . . H H1 -0.0249 0.2028 0.1655 0.0461 Uiso 1.0000 . . H H2 0.0486 0.4329 0.3064 0.0476 Uiso 1.0000 . . H H3 -0.0044 0.4460 0.0263 0.0476 Uiso 1.0000 . . H H6 0.2033 0.0848 0.2676 0.0453 Uiso 1.0000 . . H H4 0.2953 0.2194 0.2406 0.0453 Uiso 1.0000 . . H H5 0.1775 0.2077 0.4319 0.0453 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 . . 1.524(8) yes C1 O1 . . 1.234(8) yes C1 O2 . . 1.245(8) yes C2 C3 . . 1.507(9) yes C2 N1 . . 1.487(8) yes C2 H1 . . 1.003 no C3 O3 . . 1.434(8) yes C3 H2 . . 0.999 no C3 H3 . . 0.995 no N1 H6 . . 0.909 no N1 H4 . . 0.896 no N1 H5 . . 0.897 no O3 H7 . . 0.881(9) no