data_2001548
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 1384
_journal_page_last 1388
_publ_section_title
;
 Synthesis and Structure of New Families of Potential Antitumor or
 Antiviral Agents. Part II
;
loop_
_publ_author_name
'Ianelli, S. '
'Nardelli*, M.'
'Belletti, D.'
"Jamart-Gr\'egoire, B."
'Zouaoui, A.'
'Caub\`ere, P.'
_chemical_name_systematic
;
1-(p-Toluenesulfonyl)-3,4:7,8-dibenzotricyclo[3.3.2.0^2,6^]decane
;
_chemical_formula_sum 'C25 H22 O3 S1'
_chemical_formula_weight 402.51
_chemical_melting_point ?
_symmetry_cell_setting 'monoclinic'
_symmetry_space_group_name_H-M 'C c '
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
_cell_length_a 14.434(6)
_cell_length_b 9.637(2)
_cell_length_c 14.398(7)
_cell_angle_alpha 90
_cell_angle_beta 96.34(2)
_cell_angle_gamma 90
_cell_volume 1991.0(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 29
_cell_measurement_theta_min 20.08
_cell_measurement_theta_max 39.38
_cell_measurement_temperature 293(2)
_exptl_crystal_description
;
small prisms
;
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_max 0.39
_exptl_crystal_size_mid 0.28
_exptl_crystal_size_min 0.23
_exptl_crystal_density_diffrn 1.343
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 848
_exptl_absorpt_coefficient_mu 1.592
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_type 'CuK\=\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_radiation_source 'standard Cu anode'
_diffrn_radiation_monochromator 'Ni-filter'
_diffrn_measurement_device 'Siemens-AED diffractometer'
_diffrn_measurement_method '\q-2\q scan'
_diffrn_reflns_number 3676
_diffrn_reflns_av_R_equivalents 0.0986
_diffrn_reflns_av_sigmaI/netI 0.0942
_diffrn_reflns_theta_min 5.53
_diffrn_reflns_theta_max 70.20
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_reduction_process
;
 Standard. Lp correction.
;
_diffrn_standards_number 1
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 'within statistical fluctuation'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 3 3
_reflns_number_total 2534
_reflns_number_observed 1423
_reflns_observed_criterion 'I>2\s(I)'
_refine_ls_matrix_type 'full'
_refine_ls_R_factor_all 0.1048
_refine_ls_R_factor_obs 0.0655
_refine_ls_wR_factor_all 0.1849
_refine_ls_wR_factor_obs 0.1394
_refine_ls_goodness_of_fit_all 0.864
_refine_ls_goodness_of_fit_obs 1.098
_refine_ls_restrained_S_all 1.083
_refine_ls_restrained_S_obs 1.098
_refine_ls_number_reflns 2516
_refine_ls_number_parameters 266
_refine_ls_number_restraints 0
_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_shift/esd_max 0.002
_refine_ls_shift/esd_mean 0.000
_refine_diff_density_max 0.437
_refine_diff_density_min -0.368
_refine_ls_extinction_method
; F~c~^*^ = kF~c~[1+0.001xF~c~^2^l^3^/sin(2\q)]^-1/4^
;
_refine_ls_extinction_coef 0.0015(2)
_refine_ls_abs_structure_Flack -0.01(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S Sulphur .319 .557 'IntTabIV Table 2.2A 2.3.1'
O Oxygen .047 .032 'IntTabIV  Table 2.2A 2.3.1'
C Carbon .017 .009 'IntTabIV  Table 2.2A 2.3.1'
H Hydrogen .000 .000 'IntTabIV  Table 2.2C  '
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
S .61999 .2391(2) .18490 .0602(6) Uani . . S
O1 .6392(4) .1339(5) .2558(4) .0801(19) Uani . . O
O2 .6641(4) .3699(5) .1970(4) .0700(16) Uani . . O
O3 .6461(3) .1635(4) .0956(3) .0580(13) Uani . . O
C1A .7767(4) .2496(7) .0129(4) .056(2)   Uani . . C
C2A .8465(5) .2736(7) .0883(4) .065(2)   Uani . . C
C3A .9383(5) .2745(8) .0683(6) .076(3)   Uani . . C
C4A .9636(6) .2582(8) -.0193(6) .078(3)   Uani . . C
C5A .8939(6) .2333(8) -.0953(5) .076(3)   Uani . . C
C6A .8015(5) .2278(7) -.0747(5) .055(2)   Uani . . C
C7A .7135(5) .2041(8) -.1424(4) .062(2)   Uani . . C
C8A .6482(5) .1412(7) -.0742(4) .054(2)   Uani . . C
C9A .6757(5) .3469(7) -.1772(5) .066(3)   Uani . . C
C1B .5441(4) .1707(7) -.0981(4) .054(2)   Uani . . C
C2B .4751(5) .0875(8) -.1476(5) .069(3)   Uani . . C
C3B .3858(6) .1438(9) -.1607(5) .077(3)   Uani . . C
C4B .3647(6) .2664(9) -.1313(5) .081(3)   Uani . . C
C5B .4348(5) .3533(8) -.0815(5) .070(3)   Uani . . C
C6B .5234(5) .2971(7) -.0667(4) .054(2)   Uani . . C
C7B .6132(5) .3656(6) -.0199(5) .055(2)   Uani . . C
C8B .6722(4) .2377(6) .0109(4) .0488(17) Uani . . C
C9B .6598(5) .4413(7) -.0959(4) .065(3)   Uani . . C
C1C .4977(5) .2599(7) .1614(4) .050(2)   Uani . . C
C2C .4457(5) .1424(8) .1366(5) .065(3)   Uani . . C
C3C .3485(5) .1597(8) .1155(5) .069(2)   Uani . . C
C4C .3085(5) .2837(8) .1199(5) .065(3)   Uani . . C
C5C .3609(5) .4000(8) .1470(5) .076(3)   Uani . . C
C6C .4588(5) .3843(8) .1676(5) .069(3)   Uani . . C
C7C .2041(6) .2983(9) .0931(6) .090(3)   Uani . . C
H2A .8315(5) .2881(7) .1480(4) .076(7)   Uiso . C2A H
H3A .9845(5) .2867(8) .1169(6) .076(7)   Uiso . C3A H
H4A 1.0254(6) .2634(8) -.0293(6) .076(7)   Uiso . C4A H
H5A .9089(6) .2212(8) -.1552(5) .076(7)   Uiso . C5A H
H7A .7238(5) .1417(8) -.1931(4) .040(8)   Uiso . C7A H
H8A .6613(5) .0443(7) -.0600(4) .040(8)   Uiso . C8A H
H9A1 .6174(5) .3344(7) -.2167(5) .093(12) Uiso . C9A H
H9A2 .7198(5) .3901(7) -.2143(5) .093(12) Uiso . C9A H
H2B .4884(5) .0010(8) -.1699(5) .076(7)   Uiso . C2B H
H3B .3390(6) .0915(9) -.1919(5) .076(7)   Uiso . C3B H
H4B .3043(6) .2979(9) -.1424(5) .076(7)   Uiso . C4B H
H5B .4214(5) .4406(8) -.0610(5) .076(7)   Uiso . C5B H
H7B .6021(5) .4254(6) .0319(5) .040(8)   Uiso . C7B H
H9B1 .7192(5) .4784(7) -.0689(4) .093(12) Uiso . C9B H
H9B2 .6209(5) .5188(7) -.1190(4) .093(12) Uiso . C9B H
H2C .4733(5) .0566(8) .1340(5) .076(7)   Uiso . C2C H
H3C .3120(5) .0837(8) .0984(5) .076(7)   Uiso . C3C H
H5C .3331(5) .4852(8) .1516(5) .076(7)   Uiso . C5C H
H6C .4954(5) .4601(8) .1852(5) .076(7)   Uiso . C6C H
H7C1 .1797(12) .369(6)   .132(4)   .22(4)   Uiso . C7C H
H7C2 .1923(7) .325(9)   .0279(16) .22(4)   Uiso . C7C H
H7C3 .1738(9) .211(3)   .103(6)   .22(4)   Uiso . C7C H