<i>N</i>-[2-(4-Chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
Akkurt, Mehmet; Çelik, Ísmail; Demir, Hale; Özkırımlı, Sumru; Büyükgüngör, Orhan; Acta Crystallographica Section E 67 (2011) o745–o746; doi:10.1107/S1600536811007136

data_2229808
_publ_section_title
;
 <i>N</i>-[2-(4-Chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
;
_journal_coeditor_code           QM2002
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o745
_journal_page_last               o746
_journal_paper_doi               10.1107/S1600536811007136
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 Cl N3 O2 S'
_chemical_formula_moiety         'C16 H14 Cl N3 O2 S'
_chemical_formula_sum            'C16 H14 Cl N3 O2 S'
_chemical_formula_weight         347.82
_chemical_name_systematic
;
<i>N</i>-[2-(4-Chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]pyridine-3-
carboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.798(5)
_cell_angle_beta                 100.282(5)
_cell_angle_gamma                98.068(5)
_cell_formula_units_Z            4
_cell_length_a                   11.4481(7)
_cell_length_b                   12.0276(7)
_cell_length_c                   12.5556(7)
_cell_measurement_reflns_used    29172
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      1.83
_cell_volume                     1681.39(17)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27641
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7719
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1067P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                3832
_reflns_number_total             7719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2002.cif
_cod_data_source_block           I
_cod_database_code               2229808
_cod_database_fobs_code          2229808