2-[6-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-3-yl]-<i>N</i>-[8-(4-hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide ethanol disolvate
Akkurt, Mehmet; Gürsoy, Elif; Güzeldemirci, Nuray Ulusoy; Türktekin-Çelikesir, Sevim; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 68 (2012) o1505–o1506; doi:10.1107/S1600536812015371

data_2234695
_publ_section_title
;
 2-[6-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-3-yl]-<i>N</i>-[8-(4-hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide
 ethanol disolvate
;
_journal_coeditor_code           IS5113
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1505
_journal_page_last               o1506
_journal_paper_doi               10.1107/S1600536812015371
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H27 Br N4 O3 S2, 2C2 H6 O'
_chemical_formula_moiety         'C28 H27 Br N4 O3 S2, 2(C2 H6 O)'
_chemical_formula_sum            'C32 H39 Br N4 O5 S2'
_chemical_formula_weight         703.71
_chemical_name_systematic
;
2-[6-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3]thiazol-3-yl]-<i>N</i>-
[8-(4-hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide
ethanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.015(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9549(15)
_cell_length_b                   13.2642(11)
_cell_length_c                   17.9393(17)
_cell_measurement_reflns_used    327
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3.5
_cell_volume                     3364.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27860
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0590P)^2^+0.1004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                2926
_reflns_number_total             6971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5113.cif
_cod_data_source_block           I
_cod_original_cell_volume        3364.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234695
_cod_database_fobs_code          2234695