11-[(<i>E</i>)-4-Bromobenzylidene]-8-(4-bromophenyl)-14-hydroxy-3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-1(22),15,17,19(23),20-pentaen-10-one
Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2926–o2927; doi:10.1107/S1600536810042091

data_2227686
_publ_section_title
;
 11-[(<i>E</i>)-4-Bromobenzylidene]-8-(4-bromophenyl)-14-hydroxy-3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-1(22),15,17,19(23),20-pentaen-10-one
;
_journal_coeditor_code           IS2614
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2926
_journal_page_last               o2927
_journal_paper_doi               10.1107/S1600536810042091
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C35 H28 Br2 N2 O2'
_chemical_formula_moiety         'C35 H28 Br2 N2 O2'
_chemical_formula_sum            'C35 H28 Br2 N2 O2'
_chemical_formula_weight         668.41
_chemical_name_systematic
;
11-[(<i>E</i>)-4-Bromobenzylidene]-8-(4-bromophenyl)-14-hydroxy-3,13-
diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-
1(22),15,17,19(23),20-pentaen-10-one
;
_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                79.868(2)
_cell_angle_beta                 80.705(2)
_cell_angle_gamma                77.359(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4833(10)
_cell_length_b                   11.8334(13)
_cell_length_c                   14.8942(17)
_cell_measurement_reflns_used    6649
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.42
_cell_volume                     1424.4(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      100.00(10)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14706
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  0.6572
_exptl_absorpt_correction_T_min  0.3637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.5557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                5384
_reflns_number_total             6459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2614.cif
_cod_data_source_block           I
_cod_database_code               2227686
_cod_database_fobs_code          2227686