2-(4,6-Dimethoxypyrimidine-2-ylsulfanyl)-<i>N</i>-(3-nitrophenyl)benzamide
Bin Mao; Jing Lv; Jun Wu; Qing-sen Yu; Acta Crystallographica Section E 63 (2007) o2930–o2930; doi:10.1107/S1600536807022842

data_2213816
_publ_section_title
;
 2-(4,6-Dimethoxypyrimidine-2-ylsulfanyl)-<i>N</i>-(3-nitrophenyl)benzamide
;
_journal_coeditor_code           HG2230
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2930
_journal_page_last               o2930
_journal_paper_doi               10.1107/S1600536807022842
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H16 N4 O5 S'
_chemical_formula_moiety         'C19 H16 N4 O5 S'
_chemical_formula_sum            'C19 H16 N4 O5 S'
_chemical_formula_weight         412.42
_chemical_name_systematic
;
2-(4,6-Dimethoxypyrimidine-2-ylsulfanyl)-N-(3-nitrophenyl)benzamide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0467(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3554(9)
_cell_length_b                   12.3477(6)
_cell_length_c                   8.4209(5)
_cell_measurement_reflns_used    10239
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1908.25(17)
_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 (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8657
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details 'Flack (1983), 1523 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_coef       105(15)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0009Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3417
_reflns_number_total             3670
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hg2230.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2213816
_cod_database_fobs_code          2213816