6-Methyl-<i>N</i>'-(1-methylethylidene)imidazo[2,1-<i>b</i>][1,3]thiazole-5-carbohydrazide monohydrate
Mehmet Akkurt; Sema Öztürk Yıldırım; Fusun Ur; Zafer Cesur; Nesrin Cesur; Orhan Büyükgüngör; Acta Crystallographica Section E 61 (2005) o718–o720; doi:10.1107/S160053680500509X

data_2205262
_publ_section_title
;6-Methyl-<i>N</i>'-(1-methylethylidene)imidazo[2,1-<i>b</i>][1,3]thiazole-5-carbohydrazide
 monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o718
_journal_page_last               o720
_journal_paper_doi               10.1107/S160053680500509X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H12 N4 O S, H2 O'
_chemical_formula_moiety         'C10 H12 N4 O S, H2 O'
_chemical_formula_sum            'C10 H14 N4 O2 S'
_chemical_formula_weight         254.32
_chemical_name_systematic
;
6-Methyl-N'-(1-methylethylidene)imidazo[2,1-b][1,3]thiazole-5-carbohydrazide
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_beta                 111.226(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0955(7)
_cell_length_b                   9.8500(6)
_cell_length_c                   13.3756(8)
_cell_measurement_reflns_used    15184
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.16
_cell_volume                     1239.85(14)
_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 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_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 IPDS-II'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15514
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0558P)^2^+0.2624P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2217
_reflns_number_total             2771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6148.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205262