8-Phenyl-16-thiapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9,11,13,18-heptaene
Mathew, Eason M.; Sithambaresan, M.; Unnikrishnan, P. A.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 69 (2013) o1165–; doi:10.1107/S1600536813017285

data_2238297
_publ_section_title
;
 8-Phenyl-16-thiapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9,11,13,18-heptaene
;
_journal_coeditor_code           ZL2554
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1165
_journal_paper_doi               10.1107/S1600536813017285
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H18 S'
_chemical_formula_moiety         'C24 H18 S'
_chemical_formula_sum            'C24 H18 S'
_chemical_formula_weight         338.44
_chemical_name_common
;
5-Phenyl-3,5-dihydro-<i>o</i>-benzenonaphtho[1,2-<i>c</i>]thiophene
;
_chemical_name_systematic
8-Phenyl-16-thiapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9,11,13,18-heptaene
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8842(11)
_cell_length_b                   9.5339(4)
_cell_length_c                   19.1140(9)
_cell_measurement_reflns_used    5274
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.553
_cell_measurement_theta_min      2.388
_cell_volume                     3441.3(3)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
and DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22858
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.9451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+0.6172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                2765
_reflns_number_total             3757
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2554.cif
_cod_data_source_block           I
_cod_database_code               2238297
_cod_database_fobs_code          2238297