#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202123.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_2202123 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first o737 _journal_page_last o738 _publ_section_title ; Methyl (3SR,4RS)-3-benzyl-4-hydroxy-2-oxopyrrolidine-3-carboxylate ; loop_ _publ_author_name 'Ahmad Sazali Hamzah' 'Zurina Shaameri' 'Izwan A. Adziz' 'Bohari M. Yamin' _chemical_formula_moiety 'C13 H15 N O4' _chemical_formula_sum 'C13 H15 N O4' _chemical_formula_iupac 'C13 H15 N O4' _chemical_formula_weight 249.26 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 14.7891(11) _cell_length_b 10.8965(8) _cell_length_c 15.4391(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2488.0(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.331 _diffrn_ambient_temperature 293(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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 0.18617(7) 0.65338(9) 0.24409(7) 0.0395(2) Uani d . 1 . . N H1A 0.2400 0.6340 0.2602 0.047 Uiso calc R 1 . . H O1 0.02326(7) 0.84984(8) 0.15162(7) 0.0537(3) Uani d . 1 . . O H1B -0.0204 0.8873 0.1710 0.080 Uiso calc R 1 . . H O2 0.12050(6) 0.46970(8) 0.27650(6) 0.0447(2) Uani d . 1 . . O O3 -0.02458(7) 0.63882(9) 0.36018(6) 0.0541(3) Uani d . 1 . . O O4 -0.12282(6) 0.59980(14) 0.25449(8) 0.0682(3) Uani d . 1 . . O C1 0.06201(8) 0.77869(10) 0.21727(8) 0.0384(3) Uani d . 1 . . C H1C 0.0475 0.8154 0.2735 0.046 Uiso calc R 1 . . H C2 0.16499(8) 0.77190(11) 0.20736(8) 0.0420(3) Uani d . 1 . . C H2A 0.1827 0.7762 0.1469 0.050 Uiso calc R 1 . . H H2B 0.1946 0.8374 0.2391 0.050 Uiso calc R 1 . . H C3 0.11673(7) 0.57630(11) 0.25124(7) 0.0328(2) Uani d . 1 . . C C4 0.03200(7) 0.64140(10) 0.21759(7) 0.0328(3) Uani d . 1 . . C C5 -0.04764(8) 0.62377(11) 0.27820(8) 0.0404(3) Uani d . 1 . . C C6 -0.09548(12) 0.61748(17) 0.42362(11) 0.0694(5) Uani d . 1 . . C H6A -0.0719 0.6308 0.4808 0.104 Uiso calc R 1 . . H H6B -0.1167 0.5345 0.4187 0.104 Uiso calc R 1 . . H H6C -0.1447 0.6731 0.4133 0.104 Uiso calc R 1 . . H C7 0.00697(8) 0.59029(12) 0.12725(8) 0.0403(3) Uani d . 1 . . C H7B -0.0210 0.5105 0.1350 0.048 Uiso calc R 1 . . H H7A -0.0380 0.6440 0.1017 0.048 Uiso calc R 1 . . H C8 0.08392(8) 0.57662(12) 0.06375(7) 0.0386(3) Uani d . 1 . . C C9 0.13525(10) 0.47044(14) 0.06274(9) 0.0513(3) Uani d . 1 . . C H9A 0.1229 0.4084 0.1024 0.062 Uiso calc R 1 . . H C10 0.20459(12) 0.45507(19) 0.00378(11) 0.0688(5) Uani d . 1 . . C H10A 0.2385 0.3832 0.0043 0.083 Uiso calc R 1 . . H C11 0.22365(12) 0.5451(2) -0.05541(10) 0.0736(6) Uani d . 1 . . C H11A 0.2704 0.5346 -0.0951 0.088 Uiso calc R 1 . . H C12 0.17306(14) 0.65126(18) -0.05571(9) 0.0685(5) Uani d . 1 . . C H12A 0.1858 0.7128 -0.0956 0.082 Uiso calc R 1 . . H C13 0.10325(12) 0.66659(14) 0.00331(8) 0.0531(3) Uani d . 1 . . C H13A 0.0690 0.7382 0.0022 0.064 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0219(5) 0.0471(5) 0.0496(6) -0.0026(4) -0.0018(4) -0.0004(4) O1 0.0561(6) 0.0449(5) 0.0600(6) 0.0152(4) 0.0057(5) 0.0066(4) O2 0.0370(5) 0.0430(5) 0.0540(5) 0.0015(3) -0.0019(4) 0.0078(4) O3 0.0438(5) 0.0706(7) 0.0479(5) -0.0145(4) 0.0172(4) -0.0111(4) O4 0.0232(5) 0.1057(10) 0.0755(7) -0.0037(5) 0.0044(4) -0.0009(7) C1 0.0353(6) 0.0355(6) 0.0445(6) 0.0008(4) 0.0044(5) -0.0033(4) C2 0.0350(6) 0.0429(6) 0.0482(6) -0.0092(5) 0.0035(5) -0.0018(5) C3 0.0236(5) 0.0403(6) 0.0347(5) 0.0006(4) 0.0009(4) -0.0028(4) C4 0.0211(5) 0.0376(6) 0.0397(6) 0.0001(4) 0.0015(4) -0.0021(4) C5 0.0250(5) 0.0435(6) 0.0525(7) 0.0007(4) 0.0063(5) -0.0026(5) C6 0.0669(11) 0.0759(11) 0.0656(10) -0.0140(8) 0.0375(8) -0.0086(8) C7 0.0279(5) 0.0489(6) 0.0443(6) -0.0009(5) -0.0042(4) -0.0061(5) C8 0.0342(6) 0.0458(6) 0.0359(6) -0.0034(5) -0.0055(4) -0.0065(5) C9 0.0545(8) 0.0541(8) 0.0452(7) 0.0092(6) -0.0008(6) -0.0076(6) C10 0.0567(9) 0.0944(12) 0.0554(9) 0.0218(9) -0.0006(7) -0.0240(8) C11 0.0483(8) 0.1259(17) 0.0467(8) -0.0147(10) 0.0084(6) -0.0302(9) C12 0.0790(12) 0.0898(12) 0.0367(7) -0.0329(10) 0.0031(7) -0.0043(7) C13 0.0643(9) 0.0552(8) 0.0399(6) -0.0055(6) -0.0057(6) -0.0005(5) 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 N1 C3 . 1.3313(15) yes N1 C2 . 1.4448(16) yes N1 H1A . 0.8600 ? O1 C1 . 1.3988(15) yes O1 H1B . 0.8200 ? O2 C3 . 1.2266(15) yes O3 C5 . 1.3210(17) yes O3 C6 . 1.4535(16) yes O4 C5 . 1.1994(15) yes C1 C2 . 1.5325(17) ? C1 C4 . 1.5605(15) ? C1 H1C . 0.9800 ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 C4 . 1.5307(15) yes C4 C5 . 1.5166(15) yes C4 C7 . 1.5468(16) yes C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? C7 C8 . 1.5094(17) yes C7 H7B . 0.9700 ? C7 H7A . 0.9700 ? C8 C13 . 1.3833(19) yes C8 C9 . 1.3839(19) yes C9 C10 . 1.381(2) yes C9 H9A . 0.9300 ? C10 C11 . 1.370(3) yes C10 H10A . 0.9300 ? C11 C12 . 1.378(3) ? C11 H11A . 0.9300 ? C12 C13 . 1.387(2) ? C12 H12A . 0.9300 ? C13 H13A . 0.9300 ? _cod_database_code 2202123