(4<i>S</i>)-4-[(<i>R</i>)-Chloro(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
Gaumet, V.; Denis, C.; Madesclaire, M.; Zaitsev, V. P.; Acta Crystallographica Section E 69 (2013) o783–; doi:10.1107/S1600536813010398

data_2237925
_publ_section_title
;
 (4<i>S</i>)-4-[(<i>R</i>)-Chloro(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
;
_journal_coeditor_code           KP2451
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o783
_journal_paper_doi               10.1107/S1600536813010398
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H9 Cl N2 O4'
_chemical_formula_moiety         'C10 H9 Cl N2 O4'
_chemical_formula_sum            'C10 H9 Cl N2 O4'
_chemical_formula_weight         256.64
_chemical_melting_point          414
_chemical_name_systematic
;
(4<i>S</i>)-4-[(<i>R</i>)-Chloro(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.23720(10)
_cell_length_b                   6.67260(10)
_cell_length_c                   11.7126(2)
_cell_measurement_reflns_used    6817
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      39.24
_cell_measurement_theta_min      3.98
_cell_volume                     541.714(15)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12895
_diffrn_reflns_theta_full        41.10
_diffrn_reflns_theta_max         41.10
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block prism'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.485
_exptl_crystal_size_min          0.342
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.442
_refine_ls_abs_structure_details 'Flack (1983), 2348 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                5384
_reflns_number_total             6114
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2451.cif
_cod_data_source_block           I
_cod_original_cell_volume        541.714(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237925
_cod_database_fobs_code          2237925