2-[6-(4-Bromophenyl)imidazo[2,1-<i>b</i>]thiazol-3-yl]-<i>N</i>'-(1-ethylpropylidene)acetohydrazide
Mehmet Akkurt; Şerife Pınar Yalçın; Elif Gürsoy; Nuray Ulusoy Güzeldemirci; Orhan Büyükgüngör; Acta Crystallographica Section E 63 (2007) o3103–o3103; doi:10.1107/S1600536807026712

data_2214224
_publ_section_title
2-[6-(4-Bromophenyl)imidazo[2,1-<i>b</i>]thiazol-3-yl]-<i>N</i>'-(1-ethylpropylidene)acetohydrazide
_journal_coeditor_code           HB2439
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3103
_journal_page_last               o3103
_journal_paper_doi               10.1107/S1600536807026712
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H19 Br N4 O S'
_chemical_formula_moiety         'C18 H19 Br N4 O S'
_chemical_formula_sum            'C18 H19 Br N4 O S'
_chemical_formula_weight         419.34
_chemical_name_systematic
;
2-[6-(4-Bromophenyl)imidazo[2,1-b]thiazol-3-yl]-N'-(1-
ethylpropylidene)acetohydrazide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                65.411(6)
_cell_angle_beta                 78.892(7)
_cell_angle_gamma                75.193(6)
_cell_formula_units_Z            2
_cell_length_a                   6.9591(6)
_cell_length_b                   11.8636(10)
_cell_length_c                   13.1247(11)
_cell_measurement_reflns_used    27459
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.03
_cell_volume                     947.99(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDSII'
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17037
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.450
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0637P)^2^+1.3183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                3359
_reflns_number_total             4441
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2439.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2214224
_cod_database_fobs_code          2214224