Synthesis and structure of new families of potential antitumor or antiviral agents. II. 1-(<i>p</i>-Toluenesulfonyloxy)-3,4:7,8-dibenzotricyclo[3.3.2.0^2,6^]decane
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Zouaoui, A.; Caubère, P.; Acta Crystallographica Section C 49 (1993) 1384–1388; doi:10.1107/S0108270192012782

data_2001548
_publ_section_title
;
 Synthesis and structure of new families of potential antitumor or
 antiviral agents. II.
 1-(<i>p</i>-Toluenesulfonyloxy)-3,4:7,8-dibenzotricyclo[3.3.2.0^2,6^]decane
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1384
_journal_page_last               1388
_journal_paper_doi               10.1107/S0108270192012782
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C25 H22 O3 S'
_chemical_formula_weight         402.51
_chemical_name_systematic
;
1-(p-Toluenesulfonyl)-3,4:7,8-dibenzotricyclo[3.3.2.0^2,6^]decane
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.434(6)
_cell_length_b                   9.637(2)
_cell_length_c                   14.398(7)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.38
_cell_measurement_theta_min      20.08
_cell_volume                     1990.5(13)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia, 1984)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1983a)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens-AED diffractometer'
_diffrn_measurement_method       '\q-2\q scan'
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'standard Cu anode'
_diffrn_radiation_type           CuK\=\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3676
_diffrn_reflns_reduction_process
;
 Standard. Lp correction.
;
_diffrn_reflns_theta_max         70.20
_diffrn_reflns_theta_min         5.53
_diffrn_standards_decay_%        'within statistical fluctuation'
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description
;
small prisms
;
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.368
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_method
' F~c~^*^ = kF~c~[1+0.001xF~c~^2^l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   0.864
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_obs          0.0655
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_weighting_scheme
;calc w = 1/[s^2^(F~o~^2^)+(0.0676P)^2^+0.0000P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1849
_refine_ls_wR_factor_obs         0.1394
_reflns_number_observed          1423
_reflns_number_total             2534
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1032.cif
_cod_data_source_block           ZA4
_cod_original_cell_volume        1991.0(10)
_cod_original_sg_symbol_H-M      'C c '
_cod_original_formula_sum        'C25 H22 O3 S1'
_cod_database_code               2001548