3-(3-Methoxyphenyl)benzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-9-ium hydrogen sulfate
Fun, Hoong-Kun; Chia, Tze Shyang; Alafeefy, Ahmed M.; Abdel-Aziz, Hatem A.; Acta Crystallographica Section E 68 (2012) o2407–o2408; doi:10.1107/S1600536812030541

data_2235841
_publ_section_title
;
 3-(3-Methoxyphenyl)benzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-9-ium
 hydrogen sulfate
;
_journal_coeditor_code           HB6885
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2407
_journal_page_last               o2408
_journal_paper_doi               10.1107/S1600536812030541
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H13 N2 O S + , H S O4 -'
_chemical_formula_moiety         'C16 H13 N2 O S +, H O4 S -'
_chemical_formula_sum            'C16 H14 N2 O5 S2'
_chemical_formula_weight         378.41
_chemical_name_systematic
;
3-(3-Methoxyphenyl)benzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-9-ium
hydrogen sulfate
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.003(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5428(8)
_cell_length_b                   20.096(4)
_cell_length_c                   17.788(3)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.29
_cell_volume                     1621.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12491
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0882P)^2^+3.0462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                2904
_reflns_number_total             3699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6885.cif
_cod_data_source_block           I
_cod_original_cell_volume        1621.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235841
_cod_database_fobs_code          2235841