[3-Amino-5-(3,5-dimethylanilino)-4-phenylsulfonyl-2-thienyl]phenylmethanone
Konovalova, Irina S.; Baumer, Vyacheslav N.; Shishkin, Oleg V.; Vlasenko, Yu. D.; Parkhomenko, O. O.; Kovalenko, S. M.; Acta Crystallographica Section E 63 (2007) o3011–o3011; doi:10.1107/S160053680702377X

data_2213887
_publ_section_title
;
 [3-Amino-5-(3,5-dimethylanilino)-4-phenylsulfonyl-2-thienyl]phenylmethanone
;
_journal_coeditor_code           LH2388
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3011
_journal_page_last               o3011
_journal_paper_doi               10.1107/S160053680702377X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H22 N2 O3 S2'
_chemical_formula_moiety         'C25 H22 N2 O3 S2'
_chemical_formula_sum            'C25 H22 N2 O3 S2'
_chemical_formula_weight         462.57
_chemical_name_systematic
;
[3-Amino-5-(3,5-dimethylanilino)-4-phenylsulfonyl-2-thienyl]phenylmethanone
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.65(2)
_cell_angle_beta                 69.654(19)
_cell_angle_gamma                70.18(2)
_cell_formula_units_Z            2
_cell_length_a                   10.497(3)
_cell_length_b                   11.451(3)
_cell_length_c                   11.863(3)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      8
_cell_volume                     1185.6(6)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens,1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       '\q-2\q scans'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.2736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3150
_reflns_number_total             4042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2388.cif
_cod_data_source_block           I
_cod_database_code               2213887
_cod_database_fobs_code          2213887