5-[(<i>E</i>)-2-Bromobenzylidene]-8-(2-bromophenyl)-2-hydroxy-10-methyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(20),12,14,16,18-pentaen-6-one
Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2376–o2377; doi:10.1107/S1600536810033295

data_2228085
_publ_section_title
;
 5-[(<i>E</i>)-2-Bromobenzylidene]-8-(2-bromophenyl)-2-hydroxy-10-methyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(20),12,14,16,18-pentaen-6-one
;
_journal_coeditor_code           WN2405
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2376
_journal_page_last               o2377
_journal_paper_doi               10.1107/S1600536810033295
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C33 H26 Br2 N2 O2'
_chemical_formula_moiety         'C33 H26 Br2 N2 O2'
_chemical_formula_sum            'C33 H26 Br2 N2 O2'
_chemical_formula_weight         642.38
_chemical_name_systematic
5-[(<i>E</i>)-2-Bromobenzylidene]-8-(2-bromophenyl)-2-hydroxy-10-methyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(20),12,14,16,18-pentaen-6-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                80.623(4)
_cell_angle_beta                 79.787(4)
_cell_angle_gamma                88.213(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3334(14)
_cell_length_b                   12.4213(19)
_cell_length_c                   12.8062(19)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      35.07
_cell_measurement_theta_min      3.28
_cell_volume                     1287.2(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      100.0(10)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27238
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.185
_exptl_absorpt_correction_T_max  0.5843
_exptl_absorpt_correction_T_min  0.2877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         9152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.2037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                8233
_reflns_number_total             9152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2405.cif
_cod_data_source_block           I
_cod_database_code               2228085
_cod_database_fobs_code          2228085