(<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-2-{[<i>N</i>-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}prop-2-enenitrile
Bakthadoss, M.; Devaraj, A.; Madhanraj, R.; Murugavel, S.; Acta Crystallographica Section E 68 (2012) o3164–o3165; doi:10.1107/S1600536812042663

data_2236131
_publ_section_title
;
 (<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-2-{[<i>N</i>-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}prop-2-enenitrile
;
_journal_coeditor_code           BT6843
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3164
_journal_page_last               o3165
_journal_paper_doi               10.1107/S1600536812042663
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H20 N2 O5 S'
_chemical_formula_moiety         'C25 H20 N2 O5 S'
_chemical_formula_sum            'C25 H20 N2 O5 S'
_chemical_formula_weight         460.49
_chemical_name_systematic
;
(<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-2-{[<i>N</i>-(2-formylphenyl)-
4-methylbenzenesulfonamido]methyl}prop-2-enenitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.380(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.921(5)
_cell_length_b                   10.235(4)
_cell_length_c                   25.256(3)
_cell_measurement_reflns_used    6508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.2
_cell_volume                     2302.0(16)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26810
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0610P)^2^+0.4367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                3582
_reflns_number_total             6451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6843.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236131
_cod_database_fobs_code          2236131