(2-Anilino-4-methylthiazol-5-yl)(4-chlorophenyl)methanone
Liu, Jing-Jing; Zheng, Ren-Lin; Yang, Sheng-Yong; Xie, Yong-Mei; Acta Crystallographica Section E 68 (2012) o161–; doi:10.1107/S1600536811053463

data_2233205
_publ_section_title
;
 (2-Anilino-4-methylthiazol-5-yl)(4-chlorophenyl)methanone
;
_journal_coeditor_code           IM2345
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o161
_journal_paper_doi               10.1107/S1600536811053463
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H13 Cl N2 O S'
_chemical_formula_moiety         'C17 H13 Cl N2 O S'
_chemical_formula_sum            'C17 H13 Cl N2 O S'
_chemical_formula_weight         328.80
_chemical_name_systematic
;
(2-Anilino-4-methylthiazol-5-yl)(4-chlorophenyl)methanone
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.900(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   22.8350(6)
_cell_length_b                   8.0587(2)
_cell_length_c                   25.3653(6)
_cell_measurement_reflns_used    3809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1948
_cell_measurement_theta_min      2.9696
_cell_volume                     4667.2(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18535
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.7472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                5819
_reflns_number_total             8224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2345.cif
_cod_data_source_block           I
_cod_original_cell_volume        4667.1(2)
_cod_database_code               2233205
_cod_database_fobs_code          2233205