<i>N</i>-(2,2-Dimethyl-4-oxo-1,3-thiazolidin-3-yl)-6-methylimidazo[2,1-<i>b</i>][1,3]thiazole-5-carboxamide monohydrate
Sema Öztürk Yıldırım; Mehmet Akkurt; Fusun Ur; Zafer Cesur; Nesrin Cesur; Orhan Büyükgüngör; Acta Crystallographica Section E 61 (2005) o892–o894; doi:10.1107/S1600536805006525

data_2205505
_publ_section_title
;<i>N</i>-(2,2-Dimethyl-4-oxo-1,3-thiazolidin-3-yl)-6-methylimidazo[2,1-<i>b</i>][1,3]thiazole-5-carboxamide
 monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o892
_journal_page_last               o894
_journal_paper_doi               10.1107/S1600536805006525
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H14 N4 O2 S2, H2 O'
_chemical_formula_moiety         'C12 H14 N4 O2 S2, H2 O'
_chemical_formula_sum            'C12 H16 N4 O3 S2'
_chemical_formula_weight         328.43
_chemical_name_systematic
;
N-(2,2-Dimethyl-4-oxo-1,3-thiazolidin-3-yl)-6-
methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   11.3660(7)
_cell_length_b                   21.4096(12)
_cell_length_c                   12.9034(11)
_cell_measurement_reflns_used    19865
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.58
_cell_volume                     3139.9(4)
_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  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19955
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.371
_refine_ls_extinction_coef       0.0090(18)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0549
_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^)+(0.1017P)^2^+0.0559P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                2155
_reflns_number_total             3558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6147.cif
_cod_data_source_block           3
_cod_database_code               2205505