4,6-Diphenyl-1-(phenylsulfonyl)-1<i>H</i>-furo[3,4-<i>b</i>]pyrrole
Moskalev, Nikolai V.; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section E 63 (2007) o1279–o1281; doi:10.1107/S1600536807005764

data_2212497
_publ_section_title
;
 4,6-Diphenyl-1-(phenylsulfonyl)-1<i>H</i>-furo[3,4-<i>b</i>]pyrrole
;
_journal_coeditor_code           BV2045
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1279
_journal_page_last               o1281
_journal_paper_doi               10.1107/S1600536807005764
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H17 N O3 S'
_chemical_formula_moiety         'C24 H17 N O3 S'
_chemical_formula_sum            'C24 H17 N O3 S'
_chemical_formula_weight         399.46
_chemical_name_systematic
;
4,6-Diphenyl-1-(phenylsulfonyl)-1H-furo[3,4-b]pyrrole
;
_space_group_IT_number           1
_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
_cell_angle_alpha                92.424(19)
_cell_angle_beta                 92.08(2)
_cell_angle_gamma                100.00(3)
_cell_formula_units_Z            3
_cell_length_a                   10.508(3)
_cell_length_b                   11.713(3)
_cell_length_c                   12.250(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    29
_cell_measurement_theta_max      7.68
_cell_measurement_theta_min      6.20
_cell_volume                     1482.0(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994))
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1507
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7146
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        6.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8948
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.201
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.12(11)
_refine_ls_extinction_coef       0.0177(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.2108
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0518P)^2^+0.2771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                2604
_reflns_number_total             7146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2045.cif
_cod_data_source_block           I
_cod_original_cell_volume        1482.0(7)
_cod_database_code               2212497
_cod_database_fobs_code          2212497