The fused heterocycle 2-benzyl-3-methyl-1-phenyl-4-phenylsulfonyl-2<i>H</i>,4<i>H</i>-pyrrolo[3,4-<i>b</i>]indole
Simon, Wendy M.; Trujillo, Hernando A.; Pelkey, Erin T.; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section C 56 (2000) 461–462; doi:10.1107/S0108270100000020

data_2010807
_publ_section_title
;The fused heterocycle
 2-benzyl-3-methyl-1-phenyl-4-phenylsulfonyl-2<i>H</i>,4<i>H</i>-pyrrolo[3,4-<i>b</i>]indole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              461
_journal_page_last               462
_journal_paper_doi               10.1107/S0108270100000020
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C30 H24 N2 O2 S '
_chemical_formula_sum            'C30 H24 N2 O2 S'
_chemical_formula_weight         476.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.65(9)
_cell_angle_beta                 98.62(9)
_cell_angle_gamma                88.45(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3000(10)
_cell_length_b                   13.3900(10)
_cell_length_c                   9.322(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      7.6
_cell_measurement_theta_min      6.2
_cell_volume                     1223.9(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997-1999)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'SIR93 (Altomare et al., 1993) and DIRDIF94 (Beurskens et al., 1994) Query'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .091
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5951
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        -3.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             500.00
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .30
_refine_diff_density_min         -.36
_refine_ls_extinction_coef       '4.5(2) \\times 10^-6^'
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .151
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .030
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .147
_refine_ls_wR_factor_ref         .196
_reflns_number_gt                2632
_reflns_number_total             5637
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fr1236.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1223.9(4)
_cod_original_formula_sum        'C30 H24 N2 O2 S '
_cod_database_code               2010807