(<i>E</i>)-1-[2-(2-Nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one
Kanchanadevi, J.; Anbalagan, G.; Saravanan, V.; Mohanakrishnan, A. K.; Gunasekaran, B.; Manivannan, V.; Acta Crystallographica Section E 70 (2014) o148–; doi:10.1107/S1600536814000506

data_2238964
_publ_section_title
;
 (<i>E</i>)-1-[2-(2-Nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one
;
_journal_coeditor_code           IS5331
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o148
_journal_paper_doi               10.1107/S1600536814000506
_journal_volume                  70
_journal_year                    2014
_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>)-1-[2-(2-Nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.379(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6100(18)
_cell_length_b                   8.3072(7)
_cell_length_c                   25.898(3)
_cell_measurement_reflns_used    5350
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.04
_cell_volume                     4299.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40633
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9550
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.674
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0587P)^2^+6.0066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                3700
_reflns_number_total             5343
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5331sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4299.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238964
_cod_database_fobs_code          2238964