<i>N</i>-Phenylsulfonyl-3-methylbenz[<i>f</i>]indole
Yokum, T. S.; Fronczek, F. R.; Acta Crystallographica Section C 53 (1997) 362–363; doi:10.1107/S0108270196014187

data_2006010
_publ_section_title
;
 <i>N</i>-Phenylsulfonyl-3-methylbenz[<i>f</i>]indole
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              362
_journal_page_last               363
_journal_paper_doi               10.1107/S0108270196014187
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C19 H15 N O2 S'
_chemical_formula_weight         321.40
_chemical_name_systematic
;
N-bezenesulfonyl-3-methylbenz[f]indole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                66.924(4)
_cell_angle_beta                 78.185(6)
_cell_angle_gamma                83.396(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1524(8)
_cell_length_b                   9.3328(4)
_cell_length_c                   11.4597(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      43
_cell_measurement_theta_min      16
_cell_volume                     784.56(10)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    SHELXS86_(Sheldrick,_1990)_(direct_methods)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q_scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3486
_diffrn_reflns_theta_max         74.88
_diffrn_standards_decay_%        -0.27
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       '1.87(3) \\times 10^-5^'
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.572
_refine_ls_hydrogen_treatment    H_atoms_refined_isotropically
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3135
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^)+0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          3135
_reflns_number_total             3246
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            na1271.cif
_cod_data_source_block           Mebenzindole
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4Fo^2^/[\s^2^(Fo^2^)+0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^)+0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        784.56(6)
_cod_original_formula_sum        'C19 H15 N1 O2 S1'
_cod_database_code               2006010