(<i>E</i>)-1-[2-(4-Chloro-2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one
Umadevi, M.; Saravanan, V.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G.; Acta Crystallographica Section E 69 (2013) o1784–; doi:10.1107/S1600536813031073

data_2238934
_publ_section_title
;
 (<i>E</i>)-1-[2-(4-Chloro-2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one
;
_journal_coeditor_code           TK5271
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1784
_journal_paper_doi               10.1107/S1600536813031073
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H19 Cl N2 O5 S'
_chemical_formula_moiety         'C25 H19 Cl N2 O5 S'
_chemical_formula_sum            'C25 H19 Cl N2 O5 S'
_chemical_formula_weight         494.93
_chemical_name_systematic
(<i>E</i>)-1-[2-(4-Chloro-2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.196(2)
_cell_angle_beta                 87.768(3)
_cell_angle_gamma                79.541(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4658(3)
_cell_length_b                   8.6643(3)
_cell_length_c                   16.1126(6)
_cell_measurement_reflns_used    8917
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.5
_cell_volume                     1156.01(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25531
_diffrn_reflns_theta_full        29.46
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.40
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0709P)^2^+0.3517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                4536
_reflns_number_total             6333
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5271.cif
_cod_data_source_block           I
_cod_database_code               2238934