#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006334.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, Johan' 'Ooms, Frederic' 'Durant, Francois' _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 .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 .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_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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N .3559(2) -.1725(2) .57370(10) .0469(4) Uani d . 1 . N O1 .16090(10) .0954(2) .43782(8) .0461(4) Uani d . 1 . O O2 .3471(2) .2011(2) .65960(10) .0608(4) Uani d . 1 . O C1 .2481(2) -.3047(2) .44700(10) .0512(4) Uani d . 1 . C C2 .1400(2) -.1082(2) .34740(10) .0464(4) Uani d . 1 . C C3 .2960(2) .0492(2) .56750(10) .0393(4) Uani d . 1 . C H .439(2) -.227(4) .6537(18) .061(4) Uiso d . 1 . H H1A .152(3) -.414(4) .470(2) .081(6) Uiso d . 1 . H H1B .335(3) -.388(4) .411(2) .079(6) Uiso d . 1 . H H2A .208(3) -.068(3) .276(2) .070(5) Uiso d . 1 . H H2B .006(3) -.138(3) .304(2) .070(5) Uiso d . 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 N .0508(6) .0420(7) .0349(6) .0064(4) -.0006(5) .0045(4) O1 .0532(6) .0359(6) .0353(5) .0048(3) -.0016(4) -.0008(3) O2 .0681(7) .0548(7) .0429(6) .0001(4) -.0009(5) -.0162(4) C1 .0633(9) .0369(7) .0437(8) .0009(6) .0070(6) -.0022(5) C2 .0515(7) .0427(7) .0340(6) .0007(5) .0016(5) -.0050(5) C3 .0397(6) .0404(7) .0311(6) -.0020(4) .0042(4) -.0008(4) 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 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_ _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_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 _journal_paper_doi 10.1107/S0108270197003752