(<i>Z</i>)-3-(4-Chlorophenyl)-2-{[<i>N</i>-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}prop-2-enenitrile
Madhanraj, R.; Murugavel, S.; Kannan, D.; Bakthadoss, M.; Acta Crystallographica Section E 68 (2012) o56–o57; doi:10.1107/S160053681105241X

data_2233100
_publ_section_title
;
 (<i>Z</i>)-3-(4-Chlorophenyl)-2-{[<i>N</i>-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}prop-2-enenitrile
;
_journal_coeditor_code           BT5740
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o56
_journal_page_last               o57
_journal_paper_doi               10.1107/S160053681105241X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H19 Cl N2 O3 S'
_chemical_formula_moiety         'C24 H19 Cl N2 O3 S'
_chemical_formula_sum            'C24 H19 Cl N2 O3 S'
_chemical_formula_weight         450.92
_chemical_name_systematic
;
(<i>Z</i>)-3-(4-Chlorophenyl)-2-{[<i>N</i>-(2-formylphenyl)-4-
methylbenzenesulfonamido]methyl}prop-2-enenitrile
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   8.9795(5)
_cell_length_b                   10.1590(5)
_cell_length_c                   25.1050(13)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.2
_cell_volume                     2290.1(2)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w 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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.209
_refine_ls_abs_structure_details 'Flack (1983), 2049 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0572P)^2^+0.0529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                3396
_reflns_number_total             4850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5740.cif
_cod_data_source_block           I
_cod_database_code               2233100
_cod_database_fobs_code          2233100