2-[6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-2-yl]-<i>N</i>'-[(<i>E</i>)-4-methoxybenzylidene]acetohydrazide
Akkurt, Mehmet; Güzeldemirci, Nuray Ulusoy; Karaman, Berin; Büyükgüngör, Orhan; Acta Crystallographica Section E 67 (2011) o184–o185; doi:10.1107/S1600536810052359

data_2228899
_publ_section_title
;
 2-[6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-2-yl]-<i>N</i>'-[(<i>E</i>)-4-methoxybenzylidene]acetohydrazide
;
_journal_coeditor_code           VM2066
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o184
_journal_page_last               o185
_journal_paper_doi               10.1107/S1600536810052359
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H17 Cl N4 O2 S'
_chemical_formula_moiety         'C21 H17 Cl N4 O2 S'
_chemical_formula_sum            'C21 H17 Cl N4 O2 S'
_chemical_formula_weight         424.91
_chemical_name_systematic
;
2-[6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-2-yl]-
<i>N</i>'-[(<i>E</i>)-4-methoxybenzylidene]acetohydrazide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4591(6)
_cell_length_b                   4.7834(3)
_cell_length_c                   30.4674(14)
_cell_measurement_reflns_used    15357
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      1.34
_cell_volume                     1961.50(18)
_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    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10765
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         24.60
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.8903
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.202
_refine_ls_abs_structure_details 'Flack (1983), 1611 Friedel pairs'
_refine_ls_abs_structure_Flack   0.15(11)
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0588
_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^)+(0.1136P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                2754
_reflns_number_total             3304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2066.cif
_cod_data_source_block           I
_cod_database_code               2228899
_cod_database_fobs_code          2228899