Crystal structures of two 1,3-thiazolidin-4-one derivatives featuring sulfide and sulfone functional groups
Yennawar, Hemant P.; Silverberg, Lee J.; Cannon, Kevin; Gandla, Deepa; Kondaveeti, Sandeep K.; Zdilla, Michael J.; Nuriye, Ahmed; Acta Crystallographica Section E 74 (2018) 1695–1699; doi:10.1107/S2056989018015098

data_2242705
_publ_section_title
;
 Crystal structures of two 1,3-thiazolidin-4-one derivatives featuring
 sulfide and sulfone functional groups
;
_journal_coeditor_code           HB7781
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1695
_journal_page_last               1699
_journal_paper_doi               10.1107/S2056989018015098
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C15 H18 N2 O3 S'
_chemical_formula_moiety         'C15 H18 N2 O3 S'
_chemical_formula_sum            'C15 H18 N2 O3 S'
_chemical_formula_weight         306.37
_chemical_name_systematic
;
1-Cyclohexyl-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.582(13)
_cell_length_b                   11.444(15)
_cell_length_c                   26.69(4)
_cell_measurement_reflns_used    5287
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.273
_cell_measurement_theta_min      2.600
_cell_volume                     2927(7)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0290
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.580
_diffrn_reflns_theta_min         2.617
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.731525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0614P)^2^+0.9885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                2924
_reflns_number_total             3685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7781sup1.cif
_cod_data_source_block           1
_cod_database_code               2242705
_cod_database_fobs_code          2242705
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              76076
_shelx_res_checksum              54945