5-[(<i>E</i>)-Benzylidene]-2-hydroxy-8,9-diphenyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(19),12(20),13,15,17-pentaen-6-one
Kumar, Raju Suresh; Osman, Hasnah; Kia, Yalda; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2877–o2878; doi:10.1107/S1600536811040645

data_2232263
_publ_section_title
;
 5-[(<i>E</i>)-Benzylidene]-2-hydroxy-8,9-diphenyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(19),12(20),13,15,17-pentaen-6-one
;
_journal_coeditor_code           HB6415
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2877
_journal_page_last               o2878
_journal_paper_doi               10.1107/S1600536811040645
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C38 H30 N2 O2'
_chemical_formula_moiety         'C38 H30 N2 O2'
_chemical_formula_sum            'C38 H30 N2 O2'
_chemical_formula_weight         546.64
_chemical_name_systematic
;
5-[(<i>E</i>)-Benzylidene]-2-hydroxy-8,9-diphenyl-3,10-
diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-
1(19),12(20),13,15,17-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                75.8280(10)
_cell_angle_beta                 75.4700(10)
_cell_angle_gamma                77.6350(10)
_cell_formula_units_Z            2
_cell_length_a                   9.08110(10)
_cell_length_b                   11.73000(10)
_cell_length_c                   14.0859(2)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.35
_cell_volume                     1389.49(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)0'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29369
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.5264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                6687
_reflns_number_total             7966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6415.cif
_cod_data_source_block           I
_cod_database_code               2232263
_cod_database_fobs_code          2232263