(3Z)-4-Methyl-9-(4-methylbenzenesulfonyl)-N-phenyl-3H,9H-thiopyrano[3,4-b]indol-3-imine
Dassonneville, Benjamin; Detert, Heiner; Schollmeyer, Dieter; IUCrData 10 (2025) x250475–; doi:10.1107/S2414314625004754

data_1574766
_publ_section_title
;
 (3Z)-4-Methyl-9-(4-methylbenzenesulfonyl)-N-phenyl-3H,9H-thiopyrano[3,4-b]indol-3-imine
;
_journal_coeditor_code           BT4173
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250475
_journal_paper_doi               10.1107/S2414314625004754
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C25 H20 N2 O2 S2'
_chemical_formula_moiety         'C25 H20 N2 O2 S2'
_chemical_formula_sum            'C25 H20 N2 O2 S2'
_chemical_formula_weight         444.55
_chemical_name_systematic
(3<i>Z</i>)-4-Methyl-9-(4-methylbenzenesulfonyl)-<i>N</i>-phenyl-3<i>H</i>,9<i>H</i>-thiopyrano[3,4-<i>b</i>]indol-3-imine
_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-2019/3
_cell_angle_alpha                110.1289(13)
_cell_angle_beta                 100.7495(16)
_cell_angle_gamma                94.2372(15)
_cell_formula_units_Z            4
_cell_length_a                   9.1997(6)
_cell_length_b                   15.1692(8)
_cell_length_c                   16.7138(9)
_cell_measurement_reflns_used    6518
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2127.3(2)
_computing_cell_refinement
;
SMART and SAINT (Bruker (1997)
;
_computing_data_collection
;
SMART and SAINT (Bruker (1997)
;
_computing_data_reduction
;
SMART and SAINT (Bruker (1997)
;
_computing_molecular_graphics
;
Platon (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-2004 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29569
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.903
_diffrn_reflns_theta_min         1.568
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.7083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                7293
_reflns_number_total             10121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4173.cif
_cod_data_source_block           I
_cod_database_code               1574766
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              50458
_shelx_res_checksum              13660