<i>N</i>-Benzoyl-<i>N</i>',<i>N</i>'-dimethylthiourea
Pérez, Hiram; Corrêa, Rodrigo S.; Plutín, Ana María; Álvarez, Anislay; Mascarenhas, Yvonne; Acta Crystallographica Section E 67 (2011) o647–; doi:10.1107/S1600536811005137

data_2229382
_publ_section_title
;
 <i>N</i>-Benzoyl-<i>N</i>',<i>N</i>'-dimethylthiourea
;
_journal_coeditor_code           GK2336
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o647
_journal_paper_doi               10.1107/S1600536811005137
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H12 N2 O S'
_chemical_formula_moiety         'C10 H12 N2 O S'
_chemical_formula_sum            'C10 H12 N2 O S'
_chemical_formula_weight         208.28
_chemical_name_systematic
;
<i>N</i>-Benzoyl-<i>N</i>',<i>N</i>'-dimethylthiourea
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.768(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8602(9)
_cell_length_b                   5.5590(6)
_cell_length_c                   18.6864(10)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      3.48
_cell_volume                     1100.24(16)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_computing_data_reduction        'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7078
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.1899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                1762
_reflns_number_total             2282
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2336.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229382
_cod_database_fobs_code          2229382