2-(4,6-Dimethoxypyrimidin-2-ylsulfanyl)-<i>N</i>-phenylbenzamide
Jun Wu; Mei-Feng Chen; Li-Hong Wang; Pei-Zhi Zhang; Acta Crystallographica Section E 61 (2005) o3728–o3729; doi:10.1107/S1600536805032940

data_2207385
_publ_section_title
;
 2-(4,6-Dimethoxypyrimidin-2-ylsulfanyl)-<i>N</i>-phenylbenzamide
;
_journal_coeditor_code           WN6376
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3728
_journal_page_last               o3729
_journal_paper_doi               10.1107/S1600536805032940
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H17 N3 O3 S'
_chemical_formula_moiety         'C19 H17 N3 O3 S'
_chemical_formula_sum            'C19 H17 N3 O3 S'
_chemical_formula_weight         367.42
_chemical_name_systematic
;
2-(4,6-Dimethoxypyrimidin-2-ylsulfanyl)-N-phenylbenzamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.37500(10)
_cell_length_b                   14.4845(2)
_cell_length_c                   26.4390(3)
_cell_measurement_reflns_used    30626
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     3590.21(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31250
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       131(16)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4111
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 0.9\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                2299
_reflns_number_total             4111
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wn6376.cif
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