5-[(<i>E</i>)-4-Fluorobenzylidene]-8-(4-fluorophenyl)-2-hydroxy-9-phenyl-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; Rahim, A. S. Abdul; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2879–o2880; doi:10.1107/S1600536811040633

data_2232272
_publ_section_title
;
 5-[(<i>E</i>)-4-Fluorobenzylidene]-8-(4-fluorophenyl)-2-hydroxy-9-phenyl-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           HB6426
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2879
_journal_page_last               o2880
_journal_paper_doi               10.1107/S1600536811040633
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C38 H28 F2 N2 O2'
_chemical_formula_moiety         'C38 H28 F2 N2 O2'
_chemical_formula_sum            'C38 H28 F2 N2 O2'
_chemical_formula_weight         582.62
_chemical_name_systematic
;
5-[(<i>E</i>)-4-Fluorobenzylidene]-8-(4-fluorophenyl)-2-hydroxy-9-
phenyl-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                75.904(2)
_cell_angle_beta                 74.726(2)
_cell_angle_gamma                77.627(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3269(3)
_cell_length_b                   11.8635(4)
_cell_length_c                   14.2095(4)
_cell_measurement_reflns_used    4467
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.57
_cell_volume                     1452.01(8)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16981
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max_lt       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^)+(0.0505P)^2^+0.1929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                4221
_reflns_number_total             5915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6426.cif
_cod_data_source_block           I
_cod_database_code               2232272
_cod_database_fobs_code          2232272