4-(4-Bromophenyl)-2,3,3a,4,5,11c-hexahydrobenzo[<i>f</i>]furo[3,2-<i>c</i>]quinoline
Wu, Nan; Zhang, Rongli; Li, Xinnian; Xu, Xin; Xu, Zhou; Acta Crystallographica Section E 67 (2011) o2285–; doi:10.1107/S1600536811031084

data_2231765
_publ_section_title
;
 4-(4-Bromophenyl)-2,3,3a,4,5,11c-hexahydrobenzo[<i>f</i>]furo[3,2-<i>c</i>]quinoline
;
_journal_coeditor_code           ZB2015
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2285
_journal_paper_doi               10.1107/S1600536811031084
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H18 Br N O'
_chemical_formula_moiety         'C21 H18 Br N O'
_chemical_formula_sum            'C21 H18 Br N O'
_chemical_formula_weight         380.27
_chemical_melting_point_gt       523
_chemical_melting_point_lt       525
_chemical_name_systematic
;
4-(4-Bromophenyl)-2,3,3a,4,5,11c-hexahydrobenzo[<i>f</i>]furo[3,2-
<i>c</i>]quinoline
;
_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
_cell_angle_alpha                103.8880(10)
_cell_angle_beta                 114.0750(10)
_cell_angle_gamma                92.4690(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4019(2)
_cell_length_b                   9.6025(2)
_cell_length_c                   10.4660(2)
_cell_measurement_reflns_used    2885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.92
_cell_measurement_theta_min      2.22
_cell_volume                     826.81(3)
_computing_cell_refinement       'SAINTT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10901
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0327P)^2^+0.2420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2301
_reflns_number_total             2921
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zb2015.cif
_cod_data_source_block           I
_cod_database_code               2231765
_cod_database_fobs_code          2231765