<i>N</i>^<i>S^</i>,<i>N</i>^<i>O^</i>-Diphenyl(thiooxamide)
Rybakov, Victor B.; Babaev, Eugene V.; Dlinnykh, Ylya V.; Acta Crystallographica Section E 57 (2001) o814–o815; doi:10.1107/S1600536801012752

data_2200563
_publ_section_title
;
 <i>N</i>^<i>S^</i>,<i>N</i>^<i>O^</i>-Diphenyl(thiooxamide)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o814
_journal_page_last               o815
_journal_paper_doi               10.1107/S1600536801012752
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H12 N2 O1 S1'
_chemical_formula_moiety         'C14 H12 N2 O1 S1'
_chemical_formula_sum            'C14 H12 N2 O S'
_chemical_formula_weight         256.32
_chemical_name_systematic
;
N^s^,N^o^--diphenyl(thiooxamide)
;
_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'
_atom_type_scat_source           'SHELX97 (Sheldrick, 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.026(5)
_cell_length_b                   14.682(9)
_cell_length_c                   20.728(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.0
_cell_volume                     1225.2(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'WinGX98 (Farrugia, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .070
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2089
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .25
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .06
_refine_diff_density_max         .20
_refine_diff_density_min         -.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .95
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2051
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0597P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .117
_reflns_number_gt                1287
_reflns_number_total             2051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6029.cif
_cod_data_source_block           I
_cod_original_cell_volume        1225.1(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H12 N2 O1 S1'
_cod_database_code               2200563
_cod_database_fobs_code          2200563