#------------------------------------------------------------------------------ #$Date: 2008-03-30 12:21:05 +0200 (Sun, 30 Mar 2008) $ #$Revision: 321 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100518.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_2100518 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_sum 'C4 H7 N O2' _chemical_formula_weight 101.10 _chemical_name_systematic ' ?' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 114.8925(4) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 6.27983(3) _cell_length_b 7.83799(4) _cell_length_c 5.46295(3) _cell_measurement_temperature 295 _cell_volume 243.913(2) _computing_structure_refinement GSAS _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.540211 _exptl_absorpt_coefficient_mu 0.07 _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 1.3770(10) _refine_ls_goodness_of_fit_all 1.93 _refine_ls_matrix_type full _refine_ls_number_parameters 85 _refine_ls_number_restraints 38 _refine_ls_shift/su_max 1.66 _refine_ls_shift/su_mean 0.34 _reflns_number_total 295 _[local]_cod_data_source_file av5050.cif loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.000 0.000 International_Tables_Vol_C O 0.000 0.000 International_Tables_Vol_C N 0.000 0.000 International_Tables_Vol_C H 0.000 0.000 International_Tables_Vol_C 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 0.3589(7) 0.130(2) -0.3240(9) 0.0269(15) Uiso 1.0 C C2 0.2951(7) 0.1542(5) -0.6287(8) 0.0318(18) Uiso 1.0 C C3 0.1901(7) 0.2807(5) -0.3652(8) 0.0286(16) Uiso 1.0 C C4 0.6206(7) 0.1703(5) -0.1408(9) 0.0227(18) Uiso 1.0 O O1 0.7716(5) 0.0960(4) -0.1992(5) 0.0318(10) Uiso 1.0 O O2 0.6581(5) 0.2606(3) 0.0591(5) 0.0312(9) Uiso 1.0 N N1 0.1300(6) 0.2916(4) -0.6541(7) 0.0294(12) Uiso 1.0 H H1 0.309(5) 0.0071(7) -0.295(7) 0.024(14) Uiso 1.0 H H2 0.394(4) 0.2032(7) -0.723(6) 0.020(14) Uiso 1.0 H H3 0.276(6) 0.0361(7) -0.712(6) 0.028(14) Uiso 1.0 H H4 0.265(4) 0.3801(7) -0.266(7) 0.029(13) Uiso 1.0 H H5 0.043(4) 0.2420(7) -0.326(5) 0.024(12) Uiso 1.0 H H6 0.166(5) 0.4159(7) -0.714(8) 0.022(13) Uiso 1.0 H H7 -0.048(4) 0.2729(7) -0.761(6) 0.031(12) Uiso 1.0 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 C2 1_555 1.551(7) N C1 C3 1_555 1.542(14) N C1 C4 1_555 1.556(6) N C1 N1 1_555 2.179(10) N C1 H1 1_555 1.04(2) N C1 H3 1_555 2.09(3) N C2 C1 1_555 1.551(7) N C2 C3 1_555 2.071(7) N C2 N1 1_555 1.460(5) N C2 H2 1_555 1.03(3) N C2 H3 1_555 1.015(16) N C3 C1 1_555 1.542(14) N C3 C2 1_555 2.071(7) N C3 N1 1_555 1.462(6) N C3 H4 1_555 0.953(17) N C3 H5 1_555 1.07(3) N C3 H7 1_555 2.05(3) N C4 C1 1_555 1.556(6) N C4 O1 1_555 1.263(6) N C4 O2 1_555 1.238(5) N O1 C4 1_555 1.263(6) N O1 H6 2_644 1.59(2) N O2 C4 1_555 1.238(5) N O2 H7 1_656 1.69(2) N N1 C1 1_555 2.179(10) N N1 C2 1_555 1.460(5) N N1 C3 1_555 1.462(6) N N1 H2 1_555 1.97(3) N N1 H4 1_555 2.05(3) N N1 H6 1_555 1.08(2) N N1 H7 1_555 1.03(2) N H1 C1 1_555 1.04(2) N H2 C2 1_555 1.03(3) N H2 N1 1_555 1.97(3) N H2 H3 1_555 1.52(3) N H3 C1 1_555 2.09(3) N H3 C2 1_555 1.015(16) N H3 H2 1_555 1.52(3) N H4 C3 1_555 0.953(17) N H4 N1 1_555 2.05(3) N H4 H5 1_555 1.68(3) N H5 C3 1_555 1.07(3) N H5 H4 1_555 1.68(3) N H6 O1 2_654 1.59(2) N H6 N1 1_555 1.08(2) N H6 H7 1_555 1.69(3) N H7 C3 1_555 2.05(3) N H7 O2 1_454 1.69(2) N H7 N1 1_555 1.03(2) N H7 H6 1_555 1.69(3) N 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 C2 C1 C3 1_555 1_555 84.1(6) N C2 C1 C4 1_555 1_555 113.0(5) N C2 C1 H1 1_555 1_555 109.(2) N C3 C1 C4 1_555 1_555 114.3(10) N C3 C1 H1 1_555 1_555 119.7(18) N C4 C1 H1 1_555 1_555 113.4(16) N C1 C2 N1 1_555 1_555 92.6(6) N C1 C2 H2 1_555 1_555 130.2(13) N C1 C2 H3 1_555 1_555 107.1(19) N N1 C2 H2 1_555 1_555 103.2(9) N N1 C2 H3 1_555 1_555 133.1(18) N H2 C2 H3 1_555 1_555 96.(3) N C1 C3 N1 1_555 1_555 93.0(3) N C1 C3 H4 1_555 1_555 113.7(14) N C1 C3 H5 1_555 1_555 110.4(7) N N1 C3 H4 1_555 1_555 114.(2) N N1 C3 H5 1_555 1_555 112.2(13) N H4 C3 H5 1_555 1_555 112.(3) N C1 C4 O1 1_555 1_555 116.4(5) N C1 C4 O2 1_555 1_555 116.2(5) N O1 C4 O2 1_555 1_555 127.0(3) N C4 O1 H6 1_555 2_644 142.2(13) N C2 N1 C3 1_555 1_555 90.2(3) N C2 N1 H6 1_555 1_555 117.6(19) N C2 N1 H7 1_555 1_555 120.5(8) N C3 N1 H6 1_555 1_555 113.(2) N C3 N1 H7 1_555 1_555 109.(2) N H6 N1 H7 1_555 1_555 105.7(17) N C2 H2 H3 1_555 1_555 41.7(15) N C2 H3 H2 1_555 1_555 42.6(15) N O1 H6 N1 2_654 1_555 178.(3) N