[2-(3,4-Methylenedioxyphenyl)-1-(phenylsulfonyl)vinyl]-3-(phenylthio)indole
Sivaraman, J.; Subramanian, K.; Velmurugan, D.; Subramanian, E.; Sadanandan, E.V.; Acta Crystallographica Section C 50 (1994) 787–789; doi:10.1107/S0108270193008285

data_2009691
_publ_section_title
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 [2-(3,4-Methylenedioxyphenyl)-1-(phenylsulfonyl)vinyl]-3-(phenylthio)indole
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              787
_journal_page_last               789
_journal_paper_doi               10.1107/S0108270193008285
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C29 H21 N1 O4 S2'
_chemical_formula_sum            'C29 H21 N O4 S2'
_chemical_formula_weight         511.6
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.800(2)
_cell_length_b                   14.345(2)
_cell_length_c                   21.4240(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     4855.8(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3388
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.25
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      1.321
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.46
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     409
_refine_ls_number_reflns         2896
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.089
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '1.0[\s^2^(F) + 0.028F^2^]'
_refine_ls_wR_factor_obs         0.06
_reflns_number_observed          2896
_reflns_number_total             3195
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1061.cif
_cod_data_source_block           ha1061_structure_1_of_1
_cod_depositor_comments
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 Changing the space group from '-P 1' to '-P 2n 2ab' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-07
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_cod_original_formula_sum        'C29 H21 N1 O4 S2'
_cod_database_code               2009691