3-{[4-(4-Methylphenylsulfonamido)benzoyl]methylidene}-3,4-dihydroquinoxalin-2(1<i>H</i>)-one
Yi-Sheng Xu; Cheng-Chu Zeng; Xue-Mei Li; Ru-Gang Zhong; Acta Crystallographica Section E 61 (2005) o3802–o3804; doi:10.1107/S1600536805033301

data_2207266
_publ_section_title
3-{[4-(4-Methylphenylsulfonamido)benzoyl]methylidene}-3,4-dihydroquinoxalin-2(1<i>H</i>)-one
_journal_coeditor_code           IS6130
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3802
_journal_page_last               o3804
_journal_paper_doi               10.1107/S1600536805033301
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H19 N3 O4 S'
_chemical_formula_moiety         'C23 H19 N3 O4 S'
_chemical_formula_sum            'C23 H19 N3 O4 S'
_chemical_formula_weight         433.47
_chemical_melting_point          545
_chemical_name_systematic
;
3-{[(4-(4-Methylphenylsulfonamido)benzoyl]methylidene}-
3,4-dihydroquinoxalin-2(1H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.938(6)
_cell_angle_beta                 78.218(6)
_cell_angle_gamma                83.095(6)
_cell_formula_units_Z            2
_cell_length_a                   7.485(3)
_cell_length_b                   8.509(4)
_cell_length_c                   16.377(7)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.55
_cell_volume                     1008.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5245
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pale-red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0658P)^2^+0.1035P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                2356
_reflns_number_total             3431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6130.cif
_cod_data_source_block           I
_cod_database_code               2207266
_cod_database_fobs_code          2207266