2-Nitro-1-(phenylsulfonyl)-1<i>H</i>-indole
Roy, Sujata; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section E 63 (2007) o2628–o2629; doi:10.1107/S160053680701896X

data_2213191
_publ_section_title
;
 2-Nitro-1-(phenylsulfonyl)-1<i>H</i>-indole
;
_journal_coeditor_code           BV2055
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2628
_journal_page_last               o2629
_journal_paper_doi               10.1107/S160053680701896X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H10 N2 O4 S'
_chemical_formula_moiety         'C14 H10 N2 O4 S'
_chemical_formula_sum            'C14 H10 N2 O4 S'
_chemical_formula_weight         302.30
_chemical_name_systematic
;
2-Nitro-1-(phenylsulfonyl)-1H-indole
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7613(16)
_cell_length_b                   7.4192(5)
_cell_length_c                   20.856(2)
_cell_measurement_reflns_used    10523
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0360
_cell_measurement_theta_min      2.9140
_cell_volume                     2593.6(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17003
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9312
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0283P)^2^+2.3886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                3766
_reflns_number_total             4394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2055.cif
_cod_data_source_block           I
_cod_database_code               2213191
_cod_database_fobs_code          2213191