<i>N</i>-[4-(<i>N</i>,<i>N</i>-Diethylamino)benzylidene]-4-phenyl-5-(1<i>H</i>-1,2,4-triazol-1-yl)thiazol-2-amine
Zhou, Xin; Shao, Ling; Jin, Zhong; Liu, Jian-Bing; Fang, Jian-Xin; Acta Crystallographica Section E 61 (2005) o3765–o3766; doi:10.1107/S1600536805032733

data_2207217
_publ_section_title
<i>N</i>-[4-(<i>N</i>,<i>N</i>-Diethylamino)benzylidene]-4-phenyl-5-(1<i>H</i>-1,2,4-triazol-1-yl)thiazol-2-amine
_journal_coeditor_code           FL6189
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3765
_journal_page_last               o3766
_journal_paper_doi               10.1107/S1600536805032733
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H22 N6 S'
_chemical_formula_moiety         'C22 H22 N6 S'
_chemical_formula_sum            'C22 H22 N6 S'
_chemical_formula_weight         402.53
_chemical_name_systematic
;
N-[4-(N,N-Diethylamino)benzylidene]-4-phenyl-
5-(1H-1,2,4-triazol-1-yl)thiazol-2-amine
;
_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                 108.639(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0753(16)
_cell_length_b                   20.924(4)
_cell_length_c                   11.518(2)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.37
_cell_volume                     2072.5(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11567
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.270
_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     264
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.005P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2444
_reflns_number_total             4220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6189.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207217
_cod_database_fobs_code          2207217