6,7-Diphenyl-5-thia-7-azaspiro[2.6]nonan-8-one 5,5-dioxide
Yennawar, Hemant P.; Russell, Michael W.; Silverberg, Lee J.; IUCrData 8 (2023) x230937–; doi:10.1107/S2414314623009379

data_1570232
_publ_section_title
;
 6,7-Diphenyl-5-thia-7-azaspiro[2.6]nonan-8-one 5,5-dioxide
;
_journal_coeditor_code           HB4455
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x230937
_journal_paper_doi               10.1107/S2414314623009379
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C19 H19 N O3 S'
_chemical_formula_moiety         'C19 H19 N O3 S'
_chemical_formula_sum            'C19 H19 N O3 S'
_chemical_formula_weight         341.41
_chemical_name_common
;
6,7-Diphenyl-5\l^6^-thia-7-azaspiro[2.6]nonane-5,5,8-trione
;
_chemical_name_systematic
;
6,7-Diphenyl-5-thia-7-azaspiro[2.6]nonan-8-one 5,5-dioxide
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                79.117(8)
_cell_angle_beta                 83.484(9)
_cell_angle_gamma                72.829(8)
_cell_formula_units_Z            4
_cell_length_a                   10.125(5)
_cell_length_b                   11.222(5)
_cell_length_c                   15.995(7)
_cell_measurement_reflns_used    1788
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.130
_cell_measurement_theta_min      2.409
_cell_volume                     1701.9(14)
_computing_cell_refinement
;
SAINT V6.36A (Bruker, 2001)
;
_computing_data_collection
;
SMART V5.634 (Bruker, 2001)
;
_computing_data_reduction
;
SAINT V6.36A (Bruker, 2001)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.34
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15037
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.30
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           32.0
_diffrn_source_power             1.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.697848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0785
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                3674
_reflns_number_total             7728
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb4455.cif
_cod_data_source_block           I
_cod_original_cell_volume        1701.8(13)
_cod_database_code               1570232