#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100519.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100519 loop_ _publ_author_name 'Asilo\'e J. Mora' 'Michella Brunelli' 'Andrew N. Fitch' 'Jonathan Wright' 'Maria E. B\'aez' 'Francisco L\'opez-Carrasquero' _publ_section_title ; The structures of (S)-4-(-)-oxo-2-azetidinonecarboxilyc acid and 3-azetinecarboxylic acid from Powder Synchrotron Diffraction Data ; _journal_coeditor_code AV5050 _journal_issue 4 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 606 _journal_page_last 611 _journal_volume 62 _journal_year 2006 _chemical_formula_analytical 'C4 H5 N O3' _chemical_formula_moiety 'C4 H5 N O3' _chemical_formula_sum 'C4 H5 N O3' _chemical_formula_weight 114.68 _chemical_name_systematic '(S)-4-(-)-oxo-2-azetidinonecarboxilyc acid' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.94684(2) _cell_length_b 7.66956(2) _cell_length_c 7.27555(2) _cell_measurement_temperature 295 _cell_volume 499.237(2) _computing_structure_refinement GSAS _computing_structure_solution EXPO-SIRPOW _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.84933 _exptl_absorpt_coefficient_mu 0.16 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_crystal_density_meas 1.5310(10) _refine_ls_goodness_of_fit_all 2.81 _refine_ls_matrix_type full _refine_ls_number_parameters 76 _refine_ls_number_restraints 13 _refine_ls_shift/su_max 0.92 _refine_ls_shift/su_mean 0.16 _reflns_number_total 218 _[local]_cod_data_source_file av5050.cif _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (38 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2100519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x+1/2,-y+1/2,-z 3 -x,+y+1/2,-z+1/2 4 -x+1/2,-y,+z+1/2 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_thermal_displace_type _atom_site_occupancy C C1 0.1999(3) 0.3180(4) 0.4980(4) 0.0367(15) Uiso 1.0 N N1 0.1261(3) 0.1666(3) 0.5866(4) 0.0436(11) Uiso 1.0 C C3 0.1237(3) 0.0664(4) 0.4294(5) 0.0629(16) Uiso 1.0 C C4 0.1158(3) 0.4943(4) 0.4970(4) 0.0374(14) Uiso 1.0 O O1 0.0783(2) -0.0787(3) 0.4139(3) 0.0679(10) Uiso 1.0 O O2 0.1926(2) 0.6135(3) 0.4067(3) 0.0456(8) Uiso 1.0 O O3 -0.0011(2) 0.5128(3) 0.5778(3) 0.0461(8) Uiso 1.0 C C2 0.1954(4) 0.2126(4) 0.3106(4) 0.0378(15) Uiso 1.0 H H1 0.307(2) 0.347(3) 0.542(3) 0.06 Uiso 1.0 H H2 0.312(2) 0.191(3) 0.269(2) 0.06 Uiso 1.0 H H3 0.133(2) 0.263(3) 0.180(3) 0.06 Uiso 1.0 H H4 0.098(2) 0.184(3) 0.725(2) 0.06 Uiso 1.0 H H5 0.112(4) 0.697(5) 0.402(5) 0.06 Uiso 1.0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.017 0.009 International_Tables_Vol_C O 0.047 0.032 International_Tables_Vol_C N 0.029 0.018 International_Tables_Vol_C H 0.000 0.000 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 C1 C4 1_555 1_555 118.0(2) n N1 C1 C2 1_555 1_555 87.9(2) n N1 C1 H1 1_555 1_555 116.5(11) n C4 C1 C2 1_555 1_555 115.4(2) n C4 C1 H1 1_555 1_555 105.3(11) n C2 C1 H1 1_555 1_555 113.5(11) n C1 N1 C3 1_555 1_555 94.7(2) n C1 N1 H4 1_555 1_555 115.1(14) n C3 N1 H4 1_555 1_555 150.1(14) n N1 C3 O1 1_555 1_555 127.3(3) n N1 C3 C2 1_555 1_555 93.0(2) n O1 C3 C2 1_555 1_555 139.7(3) n C1 C4 O2 1_555 1_555 110.8(3) n C1 C4 O3 1_555 1_555 121.4(3) n O2 C4 O3 1_555 1_555 127.7(3) n C4 O2 H5 1_555 1_555 95.(2) n C1 C2 C3 1_555 1_555 84.3(2) n C1 C2 H2 1_555 1_555 106.8(10) n C1 C2 H3 1_555 1_555 122.9(11) n C3 C2 H2 1_555 1_555 115.9(12) n C3 C2 H3 1_555 1_555 119.4(11) n H2 C2 H3 1_555 1_555 106.4(14) n 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 C1 N1 1_555 1.483(4) n C1 C3 1_555 2.106(4) n C1 C4 1_555 1.548(4) n C1 C2 1_555 1.585(4) n C1 H1 1_555 1.034(19) n N1 C1 1_555 1.483(4) n N1 C3 1_555 1.378(4) n N1 C2 1_555 2.131(4) n N1 H4 1_555 1.049(18) n C3 C1 1_555 2.106(4) n C3 N1 1_555 1.378(4) n C3 O1 1_555 1.190(4) n C3 C2 1_555 1.554(5) n C4 C1 1_555 1.548(4) n C4 O2 1_555 1.319(4) n C4 O3 1_555 1.208(4) n C4 H1 1_555 2.076(19) n C4 H5 1_555 1.70(4) n O1 C3 1_555 1.190(4) n O1 H5 1_545 1.75(4) n O2 C4 1_555 1.319(4) n O2 H5 1_555 0.96(4) n O3 C4 1_555 1.208(4) n C2 C1 1_555 1.585(4) n C2 N1 1_555 2.131(4) n C2 C3 1_555 1.554(5) n C2 H2 1_555 1.10(2) n C2 H3 1_555 1.17(2) n H1 C1 1_555 1.034(19) n H1 C4 1_555 2.076(19) n H2 C2 1_555 1.10(2) n H2 H3 1_555 1.82(3) n H3 C2 1_555 1.17(2) n H3 H2 1_555 1.82(3) n H4 N1 1_555 1.049(18) n H5 C4 1_555 1.70(4) n H5 O1 1_565 1.75(4) n H5 O2 1_555 0.96(4) n