4-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)benzene-1,3-diol dimethyl sulfoxide monosolvate
Eltayeb, Naser Eltaher; Teoh, Siang Guan; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o1721–o1722; doi:10.1107/S160053681102304X

data_2230656
_publ_section_title
;
 4-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)benzene-1,3-diol
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           HB5886
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1721
_journal_page_last               o1722
_journal_paper_doi               10.1107/S160053681102304X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C20 H15 N3 O2, C2 H6 O S'
_chemical_formula_sum            'C22 H21 N3 O3 S'
_chemical_formula_weight         407.48
_chemical_name_systematic
;
4-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)benzene-1,3-diol
dimethyl sulfoxide monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9310(18)
_cell_length_b                   16.342(3)
_cell_length_c                   23.516(5)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.49
_cell_volume                     3816.5(13)
_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
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22793
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     514
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0961
_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^)+(0.0000P)^2^+23.9034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                3118
_reflns_number_total             3345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5886.cif
_cod_data_source_block           I
_cod_database_code               2230656
_cod_database_fobs_code          2230656