<i>N</i>-(3-Oxo-1-thia-4-azaspiro[4.5]dec-4-yl)-6-phenylimidazo[2,1-<i>b</i>][1,3]thiazole-3-acetamide hemihydrate
Akkurt, Mehmet; Yalçın, Şerife Pınar; Güzeldemirci, Nuray Ulusoy; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) o810–o811; doi:10.1107/S1600536808009306

data_2218138
_publ_section_title
;<i>N</i>-(3-Oxo-1-thia-4-azaspiro[4.5]dec-4-yl)-6-phenylimidazo[2,1-<i>b</i>][1,3]thiazole-3-acetamide
 hemihydrate
;
_journal_coeditor_code           HG2390
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o810
_journal_page_last               o811
_journal_paper_doi               10.1107/S1600536808009306
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H22 N4 O2 S2, 0.5H2 O'
_chemical_formula_moiety         'C21 H22 N4 O2 S2, 0.5(H2 O)'
_chemical_formula_sum            'C21 H23 N4 O2.5 S2'
_chemical_formula_weight         435.58
_chemical_name_systematic
;
<i>N</i>-(3-Oxo-1-thia-4-azaspiro[4.5]dec-4-yl)-6-
phenylimidazo[2,1-<i>b</i>][1,3]thiazole-3-acetamide hemihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.123(2)
_cell_angle_beta                 73.502(2)
_cell_angle_gamma                81.012(2)
_cell_formula_units_Z            4
_cell_length_a                   11.0175(3)
_cell_length_b                   11.8817(3)
_cell_length_c                   17.6162(5)
_cell_measurement_reflns_used    51089
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      1.78
_cell_volume                     2128.36(10)
_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 for Windows (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38012
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8351
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0455P)^2^+0.3604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                6705
_reflns_number_total             8351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2390.cif
_cod_data_source_block           I
_cod_database_code               2218138
_cod_database_fobs_code          2218138