4-Methyl-<i>N</i>-[(<i>E</i>)-4-methyl-1-(4-methylphenylsulfonyl)-1,2-dihydropyridin-2-ylidene]benzenesulfonamide
Tabatabaee, Masoumeh; Ghassemzadeh, Mitra; Hesami, Liela; Neumüller, Bernhard; Acta Crystallographica Section E 66 (2010) o1891–; doi:10.1107/S1600536810025158

data_2226763
_publ_section_title
;
 4-Methyl-<i>N</i>-[(<i>E</i>)-4-methyl-1-(4-methylphenylsulfonyl)-1,2-dihydropyridin-2-ylidene]benzenesulfonamide
;
_journal_coeditor_code           BH2287
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1891
_journal_paper_doi               10.1107/S1600536810025158
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H20 N2 O4 S2'
_chemical_formula_moiety         'C20 H20 N2 O4 S2'
_chemical_formula_sum            'C20 H20 N2 O4 S2'
_chemical_formula_weight         416.50
_chemical_name_systematic
;
4-Methyl-<i>N</i>-[(<i>E</i>)-4-methyl-1-(4-methylphenylsulfonyl)-1,2-
dihydropyridin-2-ylidene]benzenesulfonamide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8880(10)
_cell_length_b                   13.8840(10)
_cell_length_c                   18.8430(10)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.16
_cell_volume                     3894.9(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \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  0.1390
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39760
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2634
_reflns_number_total             3785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2287.cif
_cod_data_source_block           I
_cod_database_code               2226763
_cod_database_fobs_code          2226763