5-(4-Chlorophenyl)-6-ethoxycarbonyl-3,7-dimethyl-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-8-ium bromide
Tongming Shang; Acta Crystallographica Section E 63 (2007) o4623–o4623; doi:10.1107/S1600536807053780

data_2216812
_publ_section_title
;5-(4-Chlorophenyl)-6-ethoxycarbonyl-3,7-dimethyl-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-8-ium
 bromide
;
_journal_coeditor_code           TK2207
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4623
_journal_page_last               o4623
_journal_paper_doi               10.1107/S1600536807053780
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H18 Cl N2 O2 S + , Br -'
_chemical_formula_moiety         'C17 H18 Cl N2 O2 S + , Br -'
_chemical_formula_sum            'C17 H18 Br Cl N2 O2 S'
_chemical_formula_weight         429.75
_chemical_melting_point          .513E-305
_chemical_name_systematic
;
5-(4-Chlorophenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-
thiazolo[3,2-a]pyrimidin-8-ium bromide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 106.8080(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.457(2)
_cell_length_b                   11.697(2)
_cell_length_c                   14.231(3)
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.3
_cell_volume                     4056.5(11)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10641
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.044
_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^)+(0.0421P)^2^+1.5186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                2937
_reflns_number_total             3986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2207.cif
_cod_data_source_block           I
_cod_original_cell_volume        4056.5(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216812
_cod_database_fobs_code          2216812