#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006334.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_2006334 loop_ _publ_author_name 'Wouters, J.' 'Ooms, F.' 'Durant, F.' _publ_section_title ; 2-Oxazolidinone ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 895 _journal_page_last 897 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C3 H5 N O2' _chemical_formula_weight 87.08 _chemical_name_common oxazolidinone _chemical_name_systematic ; 2-oxazolidinone ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 110.79(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.3180(15) _cell_length_b 5.6730(11) _cell_length_c 9.989(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 45 _cell_measurement_theta_min 40 _cell_volume 387.69(15) _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1992)' _computing_publication_material Platon94 _computing_structure_refinement SHELXL93 _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_av_sigmaI/netI 0.0277 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1163 _diffrn_reflns_theta_max 71.89 _diffrn_reflns_theta_min 1.95 _diffrn_standards_decay_% 0.01 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.087 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_method 'not determined' _exptl_crystal_description cube _exptl_crystal_F_000 184 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _refine_diff_density_max .191 _refine_diff_density_min -.265 _refine_ls_extinction_coef 0.55(3) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.120 _refine_ls_goodness_of_fit_obs 1.134 _refine_ls_hydrogen_treatment 'H atoms: see text' _refine_ls_matrix_type full _refine_ls_number_parameters 76 _refine_ls_number_reflns 760 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.119 _refine_ls_restrained_S_obs 1.134 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_obs 0.0390 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0456P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.1000 _refine_ls_wR_factor_obs 0.0995 _reflns_number_observed 737 _reflns_number_total 760 _reflns_observed_criterion >2\s(I) _[local]_cod_data_source_file sk1055.cif _[local]_cod_data_source_block oxazo _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_original_cell_volume 387.70(13) _cod_database_code 2006334 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 N 0.0508(6) 0.0420(7) 0.0349(6) 0.0064(4) -0.0006(5) 0.0045(4) O1 0.0532(6) 0.0359(6) 0.0353(5) 0.0048(3) -0.0016(4) -0.0008(3) O2 0.0681(7) 0.0548(7) 0.0429(6) 0.0001(4) -0.0009(5) -0.0162(4) C1 0.0633(9) 0.0369(7) 0.0437(8) 0.0009(6) 0.0070(6) -0.0022(5) C2 0.0515(7) 0.0427(7) 0.0340(6) 0.0007(5) 0.0016(5) -0.0050(5) C3 0.0397(6) 0.0404(7) 0.0311(6) -0.0020(4) 0.0042(4) -0.0008(4) loop_ _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_calc_flag _atom_site_occupancy _atom_site_type_symbol N 0.3559(2) -0.1725(2) 0.57370(10) 0.0469(4) Uani d 1 N O1 0.16090(10) 0.0954(2) 0.43782(8) 0.0461(4) Uani d 1 O O2 0.3471(2) 0.2011(2) 0.65960(10) 0.0608(4) Uani d 1 O C1 0.2481(2) -0.3047(2) 0.44700(10) 0.0512(4) Uani d 1 C C2 0.1400(2) -0.1082(2) 0.34740(10) 0.0464(4) Uani d 1 C C3 0.2960(2) 0.0492(2) 0.56750(10) 0.0393(4) Uani d 1 C H 0.439(2) -0.227(4) 0.6537(18) 0.061(4) Uiso d 1 H H1A 0.152(3) -0.414(4) 0.470(2) 0.081(6) Uiso d 1 H H1B 0.335(3) -0.388(4) 0.411(2) 0.079(6) Uiso d 1 H H2A 0.208(3) -0.068(3) 0.276(2) 0.070(5) Uiso d 1 H H2B 0.006(3) -0.138(3) 0.304(2) 0.070(5) Uiso d 1 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C3 N C1 112.60(10) yes C3 O1 C2 109.00(10) yes N C1 C2 100.90(10) yes O1 C2 C1 105.30(10) yes O2 C3 N 128.90(10) yes O2 C3 O1 120.80(10) yes N C3 O1 110.30(10) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N C3 1.326(2) yes N C1 1.441(2) yes O1 C3 1.347(2) yes O1 C2 1.440(2) yes O2 C3 1.219(2) yes C1 C2 1.516(2) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C3 N C1 C2 11.9(2) yes C3 O1 C2 C1 11.70(10) yes N C1 C2 O1 -13.60(10) yes C1 N C3 O2 174.60(10) yes C1 N C3 O1 -5.3(2) yes C2 O1 C3 O2 175.60(10) yes C2 O1 C3 N -4.40(10) yes