Crystal structures of two thiazolidinone derivatives bearing a trichloromethyl substituent at the 2-position
Nuriye, Ahmed; Yennawar, Hemant; Cannon, Kevin; Tierney, John; Acta Crystallographica Section E 74 (2018) 1509–1512; doi:10.1107/S2056989018013257

data_2242665
_publ_section_title
;
 Crystal structures of two thiazolidinone derivatives bearing a
 trichloromethyl substituent at the 2-position
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1509
_journal_page_last               1512
_journal_paper_doi               10.1107/S2056989018013257
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C10 H8 Cl3 N O S'
_chemical_formula_moiety         'C10 H8 Cl3 N O S'
_chemical_formula_sum            'C10 H8 Cl3 N O S'
_chemical_formula_weight         296.58
_chemical_name_systematic
;
2-Trichloromethyl-3-phenyl-1,3-thiazolidin-4-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.135(4)
_cell_angle_beta                 91.319(3)
_cell_angle_gamma                99.239(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1968(13)
_cell_length_b                   9.578(2)
_cell_length_c                   10.854(2)
_cell_measurement_reflns_used    3362
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.300
_cell_measurement_theta_min      2.216
_cell_volume                     618.0(2)
_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
;
<i>SHELXL</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5921
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.768590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0658P)^2^+0.2774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2634
_reflns_number_total             2977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7769sup1.cif
_cod_data_source_block           1
_cod_database_code               2242665