16-[(<i>E</i>)-Benzylidene]-2-hydroxy-12,13-diphenyl-1,11-diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene-9,15-dione
Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Goh, Jia Hao; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2084–o2085; doi:10.1107/S1600536810028345

data_2227065
_publ_section_title
;
 16-[(<i>E</i>)-Benzylidene]-2-hydroxy-12,13-diphenyl-1,11-diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene-9,15-dione
;
_journal_coeditor_code           RZ2477
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2084
_journal_page_last               o2085
_journal_paper_doi               10.1107/S1600536810028345
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C35 H28 N2 O3'
_chemical_formula_moiety         'C35 H28 N2 O3'
_chemical_formula_sum            'C35 H28 N2 O3'
_chemical_formula_weight         524.59
_chemical_name_systematic
;
16-[(<i>E</i>)-Benzylidene]-2-hydroxy-12,13-diphenyl-1,11-
diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene-
9,15-dione
;
_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                75.3950(10)
_cell_angle_beta                 72.8760(10)
_cell_angle_gamma                76.1850(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6319(2)
_cell_length_b                   11.8130(2)
_cell_length_c                   14.3562(3)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      2.51
_cell_volume                     1332.18(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35745
_diffrn_reflns_theta_full        33.09
_diffrn_reflns_theta_max         33.09
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.246
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         10026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0752P)^2^+0.3278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                8085
_reflns_number_total             10026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2477.cif
_cod_data_source_block           I
_cod_database_code               2227065
_cod_database_fobs_code          2227065