2-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)phenol
Eltayeb, Naser Eltaher; Teoh, Siang Guan; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2243–o2244; doi:10.1107/S1600536811030583

data_2231590
_publ_section_title
;
 2-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)phenol
;
_journal_coeditor_code           LH5291
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2243
_journal_page_last               o2244
_journal_paper_doi               10.1107/S1600536811030583
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H15 N3 O'
_chemical_formula_moiety         'C20 H15 N3 O'
_chemical_formula_sum            'C20 H15 N3 O'
_chemical_formula_weight         313.35
_chemical_name_systematic
;
2-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)phenol
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1513(10)
_cell_length_b                   19.1160(11)
_cell_length_c                   9.2630(5)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      32.74
_cell_measurement_theta_min      2.44
_cell_volume                     3010.4(3)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40861
_diffrn_reflns_theta_full        32.82
_diffrn_reflns_theta_max         32.82
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.253
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11057
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+1.3534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                8231
_reflns_number_total             11057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5291.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231590
_cod_database_fobs_code          2231590