6-(2-Hydroxyphenyl)-5,6-dihydrobenzimidazolo[1,2-<i>c</i>]quinazolin-12-ium bromide ethanol solvate
Booysen, Irvin; Gerber, Thomas I. A.; Hosten, Eric; Mayer, Peter; Acta Crystallographica Section E 65 (2009) o2216–; doi:10.1107/S1600536809032899

data_2223169
_publ_section_title
;
 6-(2-Hydroxyphenyl)-5,6-dihydrobenzimidazolo[1,2-<i>c</i>]quinazolin-12-ium
 bromide ethanol solvate
;
_journal_coeditor_code           NG2630
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2216
_journal_paper_doi               10.1107/S1600536809032899
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H16 N3 O +, Br -, C2 H6 O'
_chemical_formula_moiety         'C20 H16 N3 O +, Br -, C2 H6 O'
_chemical_formula_sum            'C22 H22 Br N3 O2'
_chemical_formula_weight         440.333
_chemical_melting_point          484
_chemical_name_systematic
;
6-(2-Hydroxyphenyl)-5,6-dihydrobenzimidazolo[1,2-<i>c</i>]quinazolin-12-ium
bromide ethanol solvate
;
_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
_audit_block_code                C20H16N3O_Br_EtOH_no016_gerber
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                86.832(4)
_cell_angle_beta                 77.203(4)
_cell_angle_gamma                84.674(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3438(5)
_cell_length_b                   10.0736(5)
_cell_length_c                   10.8452(5)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.2452
_cell_measurement_theta_min      3.8914
_cell_volume                     990.53(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'PARST (Nardelli, 1995) and publCIF (Westrip, 20091)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7695
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.47638(13)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                2664
_reflns_number_total             4004
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2630.cif
_cod_data_source_block           I
_cod_database_code               2223169
_cod_database_fobs_code          2223169