(<i>R</i>)-2-Phenoxy-1-(4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl)ethanone
Caracelli, Ignez; Coelho, Daniel C. S.; Olivato, Paulo R.; Correra, Thiago C.; Rodrigues, Alessandro; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) o2755–o2756; doi:10.1107/S160053681103858X

data_2231917
_publ_section_title
;
 (<i>R</i>)-2-Phenoxy-1-(4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl)ethanone
;
_journal_coeditor_code           HG5095
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2755
_journal_page_last               o2756
_journal_paper_doi               10.1107/S160053681103858X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H15 N O3 S'
_chemical_formula_moiety         'C17 H15 N O3 S'
_chemical_formula_sum            'C17 H15 N O3 S'
_chemical_formula_weight         313.37
_chemical_name_systematic
;
(<i>R</i>)-2-Phenoxy-1-(4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl)ethanone
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.808(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.514(3)
_cell_length_b                   5.7514(6)
_cell_length_c                   7.7172(8)
_cell_measurement_reflns_used    2062
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.65
_cell_volume                     1484.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'<i>MarvinSketch</i> (Chemaxon, 2010) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      126(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7408
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.472
_refine_ls_abs_structure_details
;
Flack (1983), 1143 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.01(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0660
_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^)+(0.1039P)^2^+1.9443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                2166
_reflns_number_total             2588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5095.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2231917
_cod_database_fobs_code          2231917