6-Nitro-1-(phenylsulfonyl)-1<i>H</i>-indole
Kishbaugh, Tara; Pelkey, Erin T.; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section E 62 (2006) o5760–o5762; doi:10.1107/S1600536806048616

data_2211643
_publ_section_title
;
 6-Nitro-1-(phenylsulfonyl)-1<i>H</i>-indole
;
_journal_coeditor_code           TK2100
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5760
_journal_page_last               o5762
_journal_paper_doi               10.1107/S1600536806048616
_journal_volume                  62
_journal_year                    2006
_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        6-Nitro-1-(phenylsulfonyl)-1H-indole
_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
_cell_angle_alpha                81.200(10)
_cell_angle_beta                 91.080(8)
_cell_angle_gamma                109.782(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8846(10)
_cell_length_b                   7.9971(16)
_cell_length_c                   11.5181(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      16.3
_cell_volume                     674.93(17)
_computing_cell_refinement       CrystalStructure
_computing_data_collection       'CrystalStructure (Rigaku/MSC, 2003)'
_computing_data_reduction        'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3313
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       132(15)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.05P)^2^ + 0.29P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.136
_refine_ls_wR_factor_gt          0.106
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                1770
_reflns_number_total             3091
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            tk2100.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2211643
_cod_database_fobs_code          2211643