4-(4-Chlorophenyl)-<i>N</i>-[(<i>E</i>)-4-(dimethylamino)benzylidene]-1,3-thiazol-2-amine
Vijaya, S.; Vasu; Gowda, K. V. Arjuna; Narasimhamurthy, T.; Rathore, R. S.; Acta Crystallographica Section E 67 (2011) o2115–; doi:10.1107/S1600536811028078

data_2231354
_publ_section_title
;
 4-(4-Chlorophenyl)-<i>N</i>-[(<i>E</i>)-4-(dimethylamino)benzylidene]-1,3-thiazol-2-amine
;
_journal_coeditor_code           XU5251
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2115
_journal_paper_doi               10.1107/S1600536811028078
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H16 Cl N3 S'
_chemical_formula_moiety         'C18 H16 Cl N3 S'
_chemical_formula_sum            'C18 H16 Cl N3 S'
_chemical_formula_weight         341.85
_chemical_name_systematic
;
4-(4-Chlorophenyl)-<i>N</i>-[(<i>E</i>)-4-(dimethylamino)benzylidene]-
1,3-thiazol-2-amine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.975(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1169(7)
_cell_length_b                   7.4708(8)
_cell_length_c                   18.2536(18)
_cell_measurement_reflns_used    1055
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.21
_cell_volume                     826.09(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1759
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.9186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.202
_refine_ls_abs_structure_details 'Flack (1983), 1483 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                1355
_reflns_number_total             3242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5251.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231354
_cod_database_fobs_code          2231354