2-Hydroxy-16-[(<i>E</i>)-4-methylbenzylidene]-13-(4-methylphenyl)-12-phenyl-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; Abdul Rahim, Aisyah Saad; Goh, Jia Hao; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2086–o2087; doi:10.1107/S1600536810028357

data_2227066
_publ_section_title
;
 2-Hydroxy-16-[(<i>E</i>)-4-methylbenzylidene]-13-(4-methylphenyl)-12-phenyl-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           RZ2478
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2086
_journal_page_last               o2087
_journal_paper_doi               10.1107/S1600536810028357
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C37 H32 N2 O3'
_chemical_formula_moiety         'C37 H32 N2 O3'
_chemical_formula_sum            'C37 H32 N2 O3'
_chemical_formula_weight         552.65
_chemical_name_systematic
;
2-Hydroxy-16-[(<i>E</i>)-4-methylbenzylidene]-13-(4-methylphenyl)-12-phenyl-
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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.154(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.936(5)
_cell_length_b                   7.3759(9)
_cell_length_c                   17.990(2)
_cell_measurement_reflns_used    5678
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.44
_cell_volume                     5696.1(12)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker APEXII DUO 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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21929
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0750P)^2^+2.0745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                6021
_reflns_number_total             7946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2478.cif
_cod_data_source_block           I
_cod_original_cell_volume        5696.0(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227066
_cod_database_fobs_code          2227066