Crystal structure of (2<i>Z</i>)-2-{(5<i>Z</i>)-5-[3-fluoro-2-(4-phenylpiperidin-1-yl)benzylidene]-4-oxo-3-(<i>p</i>-tolyl)-1,3-thiazolidin-2-ylidene}-<i>N</i>-(<i>p</i>-tolyl)ethanethioamide dimethyl sulfoxide monosolvate
Khamidullina, Liliya; Obydennov, Konstantin; Slepukhin, Pavel; Morzherin, Yury; Acta Crystallographica Section E 71 (2015) o745–o746; doi:10.1107/S2056989015016850

data_2241136
_publ_section_title
;
 Crystal structure of
 (2<i>Z</i>)-2-{(5<i>Z</i>)-5-[3-fluoro-2-(4-phenylpiperidin-1-yl)benzylidene]-4-oxo-3-(<i>p</i>-tolyl)-1,3-thiazolidin-2-ylidene}-<i>N</i>-(<i>p</i>-tolyl)ethanethioamide
 dimethyl sulfoxide monosolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o745
_journal_page_last               o746
_journal_paper_doi               10.1107/S2056989015016850
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C37 H34 F N3 O S2, C2 H6 O S'
_chemical_formula_moiety         'C37 H34 F N3 O S2, C2 H6 O S'
_chemical_formula_sum            'C39 H40 F N3 O2 S3'
_chemical_formula_weight         697.92
_chemical_melting_point_gt       160
_chemical_melting_point_lt       158
_chemical_name_systematic
'(2<i>Z</i>)-2-{(5<i>Z</i>)-5-[3-Fluoro-2-(4-phenylpiperidin-1-yl)benzylidene]-4-oxo-3-(<i>p</i>-tolyl)-1,3-thiazolidin-2-ylidene}-<i>N</i>-(<i>p</i>-tolyl)ethanethioamide dimethyl sulfoxide monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           Olex2
_cell_angle_alpha                90.00
_cell_angle_beta                 100.578(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8539(5)
_cell_length_b                   9.8671(5)
_cell_length_c                   18.1633(8)
_cell_measurement_reflns_used    2519
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2320
_cell_measurement_theta_min      2.2710
_cell_volume                     1736.00(15)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007) and PLATON (Spek, 2009)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9751
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2013)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.476
_refine_ls_abs_structure_details
;
Flack (1983), 2527 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.22(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0210P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                5344
_reflns_number_total             7519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5784sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1736.01(14)
_cod_database_code               2241136
_cod_database_fobs_code          2241136