5-[(4-Methylphenyl)sulfonyl]-1-phenylthiopyrano[4,3-b]indole-3(5H)-thione dichloromethane monosolvate
Dassonneville, Benjamin; Schollmeyer, Dieter; Detert, Heiner; IUCrData 8 (2023) x230354–; doi:10.1107/S2414314623003541

data_1569178
_publ_section_title
;
 5-[(4-Methylphenyl)sulfonyl]-1-phenylthiopyrano[4,3-b]indole-3(5H)-thione
 dichloromethane monosolvate
;
_journal_coeditor_code           BT4137
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x230354
_journal_paper_doi               10.1107/S2414314623003541
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C24 H17 N O2 S3, C H2 Cl2'
_chemical_formula_moiety         'C24 H17 N O2 S3, C H2 Cl2'
_chemical_formula_sum            'C25 H19 Cl2 N O2 S3'
_chemical_formula_weight         532.49
_chemical_name_common
'5-[(4-Methylphenyl)sulfonyl]-1-phenylthiopyrano[4,3-<i>b</i>]indole-3(5<i>H</i>)-thione dichloromethane monosolvate'
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.689(9)
_cell_angle_beta                 108.305(8)
_cell_angle_gamma                108.103(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8368(14)
_cell_length_b                   10.2783(15)
_cell_length_c                   13.2857(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      65
_cell_volume                     1171.6(3)
_computing_cell_refinement
;
<i>CAD-4 Software</i> (Enraf--Nonius, 1989)
;
_computing_data_collection
;
<i>CAD-4 Software</i> (Enraf--Nonius, 1989)
;
_computing_data_reduction
;
CORINC (Dr\"ager & Gattow, 1971)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4706
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.987
_diffrn_reflns_theta_min         3.625
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.195
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CORINC; Dr\"ager & Gattow, 1971)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.8284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4039
_reflns_number_total             4431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4137.cif
_cod_data_source_block           I
_cod_database_code               1569178
_shelx_estimated_absorpt_t_min   0.230
_shelx_estimated_absorpt_t_max   0.681
_shelx_hkl_checksum              54738
_shelx_res_checksum              87599