Ethyl 4-[({[(6-chloropyridin-3-yl)methyl](methyl)amino}(4-fluoroanilino)methylidene)amino]-3-phenyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylate
He, Hai-Feng; He, Hong-Wu; Liang, Ying; Yang, Zi-Wen; Acta Crystallographica Section E 68 (2012) o2281–; doi:10.1107/S1600536812026311

data_2235449
_publ_section_title
;
 Ethyl
 4-[({[(6-chloropyridin-3-yl)methyl](methyl)amino}(4-fluoroanilino)methylidene)amino]-3-phenyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylate
;
_journal_coeditor_code           HB6808
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2281
_journal_paper_doi               10.1107/S1600536812026311
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H23 Cl F N5 O2 S2'
_chemical_formula_moiety         'C26 H23 Cl F N5 O2 S2'
_chemical_formula_sum            'C26 H23 Cl F N5 O2 S2'
_chemical_formula_weight         556.06
_chemical_name_systematic
;
Ethyl 4-[({[(6-chloropyridin-3-yl)methyl](methyl)amino}(4-
fluoroanilino)methylidene)amino]-3-phenyl-2-sulfanylidene-
2,3-dihydro-1,3-thiazole-5-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6931(5)
_cell_length_b                   24.5636(12)
_cell_length_c                   11.7095(6)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.32
_cell_volume                     2708.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23442
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0958P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                3569
_reflns_number_total             5326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6808.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235449
_cod_database_fobs_code          2235449