2-[6,8-Dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenol methanol 0.25-solvate
Wang, Zhi-Gang; Wang, Rong; Zhi, Feng; Wang, Ming-Li; Acta Crystallographica Section E 67 (2011) o808–o809; doi:10.1107/S1600536811007987

data_2229662
_publ_section_title
;
 2-[6,8-Dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenol
 methanol 0.25-solvate
;
_journal_coeditor_code           HB5804
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o808
_journal_page_last               o809
_journal_paper_doi               10.1107/S1600536811007987
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H22 Br2 N2 O2, 0.25C H4 O'
_chemical_formula_moiety         'C20 H22 Br2 N2 O2, 0.25(C H4 O)'
_chemical_formula_sum            'C20.25 H23 Br2 N2 O2.25'
_chemical_formula_weight         490.228
_chemical_name_systematic
;
2-[6,8-Dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenol
methanol 0.25-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_creation_method           SHELXL-97
_cell_angle_alpha                94.69(3)
_cell_angle_beta                 96.88(3)
_cell_angle_gamma                99.44(3)
_cell_formula_units_Z            8
_cell_length_a                   11.733(2)
_cell_length_b                   16.831(3)
_cell_length_c                   21.721(4)
_cell_measurement_reflns_used    2369
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.5
_cell_volume                     4178.3(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.1745
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46008
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         17573
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2294
_refine_ls_R_factor_gt           0.0871
_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^)+(0.0601P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                6508
_reflns_number_total             17573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5804.cif
_cod_data_source_block           I
_cod_original_cell_volume        4178.4(14)
_cod_database_code               2229662
_cod_database_fobs_code          2229662