11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-6-thia-3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-1(22),15(23),16,18,20-pentaen-10-one
Kumar, Raju Suresh; Osman, Hasnah; Almansour, Abdulrahman I.; Arshad, Suhana; Razak, Ibrahim Abdul; Acta Crystallographica Section E 68 (2012) o2013–o2014; doi:10.1107/S1600536812024270

data_2235447
_publ_section_title
;
 11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-6-thia-3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-1(22),15(23),16,18,20-pentaen-10-one
;
_journal_coeditor_code           HB6800
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2013
_journal_page_last               o2014
_journal_paper_doi               10.1107/S1600536812024270
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C34 H28 N2 O2 S'
_chemical_formula_moiety         'C34 H28 N2 O2 S'
_chemical_formula_sum            'C34 H28 N2 O2 S'
_chemical_formula_weight         528.64
_chemical_name_systematic
;11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-6-thia-3,13-
diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-
1(22),15(23),16,18,20-pentaen-10-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.7900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.29110(10)
_cell_length_b                   15.4317(2)
_cell_length_c                   15.1920(2)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.67
_cell_measurement_theta_min      2.24
_cell_volume                     2643.93(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      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37231
_diffrn_reflns_theta_full        32.72
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         9686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          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^)+(0.0652P)^2^+1.2561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                8170
_reflns_number_total             9686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6800.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235447
_cod_database_fobs_code          2235447