4-[6,8-Dibromo-2-(2-chloro-5-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-3-yl]cyclohexanol
Wang, Zhi-Gang; Xia, Zong-Lin; Wang, Rong; Wang, Ming-Li; Acta Crystallographica Section E 66 (2010) o1205–o1206; doi:10.1107/S1600536810015023

data_2225917
_publ_section_title
;
 4-[6,8-Dibromo-2-(2-chloro-5-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-3-yl]cyclohexanol
;
_journal_coeditor_code           LH5014
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1205
_journal_page_last               o1206
_journal_paper_doi               10.1107/S1600536810015023
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H20 Br2 Cl N3 O3'
_chemical_formula_moiety         'C20 H20 Br2 Cl N3 O3'
_chemical_formula_sum            'C20 H20 Br2 Cl N3 O3'
_chemical_formula_weight         545.66
_chemical_name_systematic
;
4-[6,8-Dibromo-2-(2-chloro-5-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-
3-yl]cyclohexanol
;
_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                83.764(2)
_cell_angle_beta                 73.309(2)
_cell_angle_gamma                84.750(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2614(13)
_cell_length_b                   13.1418(17)
_cell_length_c                   16.931(2)
_cell_measurement_reflns_used    2646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.5
_cell_volume                     2169.7(5)
_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 0.982
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11972
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_T_max  0.4092
_exptl_absorpt_correction_T_min  0.3886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8470
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0631P)^2^+2.7275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                4874
_reflns_number_total             8470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5014.cif
_cod_data_source_block           I
_cod_original_cell_volume        2169.8(5)
_cod_database_code               2225917
_cod_database_fobs_code          2225917