data_2010282
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1968
_journal_page_last  1969
_publ_section_title
;
3,3,5-Triphenyl-1,2-oxathiolane 2,2-Dioxide
;
loop_
_publ_author_name
  'Hellier, D. G.'
  'Motevalli, M.'
_chemical_formula_sum  'C21 H18 O3 S'
_chemical_formula_weight  350.41
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  12.614(4)
_cell_length_b  10.581(4)
_cell_length_c  12.927(4)
_cell_angle_alpha  90.00
_cell_angle_beta  95.62(2)
_cell_angle_gamma  90.00
_cell_volume  1717.1(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.356
_exptl_crystal_density_meas  1.4
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0528
_refine_ls_wR_factor_obs  0.1459
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S2 0.02340(10)
  0.16940(10)
  0.71780(10)
  0.0450(10)
  Uani d . 1 . S
  O2 0.0878(2) 0.2108(2) 0.8075(2) 0.0590(10)
  Uani d . 1 . O
  O1 0.0280(2) 0.2702(2) 0.6279(2) 0.0470(10)
  Uani d . 1 . O
  O3 0.0460(2) 0.0497(2) 0.6752(2) 0.0640(10)
  Uani d . 1 . O
  C5 -0.0494(2) 0.3726(3) 0.6365(2) 0.0390(10)
  Uani d . 1 . C
  H5 -0.0997(2) 0.3729(3) 0.5737(2) 0.032(7) Uiso calc R 1 . H
  C4 -0.1101(2) 0.3427(3) 0.7299(3) 0.0400(10)
  Uani d . 1 . C
  H4A -0.1813(2) 0.3780(3) 0.7199(3) 0.031(5) Uiso calc R 1 . H
  H4B -0.0735(2) 0.3787(3) 0.7925(3) 0.031(5) Uiso calc R 1 . H
  C3 -0.1156(3) 0.1971(3) 0.7393(2) 0.0380(10)
  Uani d . 1 . C
  C6 0.0054(2) 0.49800(10)
  0.6461(2) 0.0400(10)
  Uani d G 1 . C
  C7 0.1058(2) 0.5110(2) 0.6998(2) 0.0570(10)
  Uani d G 1 . C
  H7 0.1432(2) 0.4398(2) 0.7248(3) 0.084(6) Uiso calc R 1 . H
  C8 0.1502(2) 0.6304(2) 0.7162(2) 0.0680(10)
  Uani d G 1 . C
  H8 0.2174(2) 0.6391(3) 0.7521(3) 0.084(6) Uiso calc R 1 . H
  C9 0.0943(2) 0.7368(2) 0.6788(2) 0.0660(10)
  Uani d G 1 . C
  H9 0.1240(3) 0.8167(2) 0.6898(3) 0.084(6) Uiso calc R 1 . H
  C10 -0.0061(2) 0.7238(2) 0.6251(2) 0.0650(10)
  Uani d G 1 . C
  H10 -0.0436(3) 0.7950(2) 0.6001(3) 0.084(6) Uiso calc R 1 . H
  C11 -0.0505(2) 0.6044(2) 0.6088(2) 0.0520(10)
  Uani d G 1 . C
  H11 -0.1177(2) 0.5957(3) 0.5728(2) 0.084(6) Uiso calc R 1 . H
  C12 -0.19720(10)
  0.1442(2) 0.65410(10)
  0.0410(10)
  Uani d G 1 . C
  C13 -0.1723(2) 0.0931(2) 0.5605(2) 0.0600(10)
  Uani d G 1 . C
  H13 -0.1014(2) 0.0823(3) 0.5481(2) 0.087(6) Uiso calc R 1 . H
  C14 -0.2532(2) 0.0580(3) 0.48520(10)
  0.0760(10)
  Uani d G 1 . C
  H14 -0.2365(3) 0.0238(4) 0.4226(2) 0.087(6) Uiso calc R 1 . H
  C15 -0.3591(2) 0.0741(3) 0.5036(2) 0.0770(10)
  Uani d G 1 . C
  H15 -0.4133(2) 0.0506(4) 0.4533(2) 0.087(6) Uiso calc R 1 . H
  C16 -0.38410(10)
  0.1252(2) 0.5972(2) 0.0680(10)
  Uani d G 1 . C
  H16 -0.45493(13) 0.1360(4) 0.6096(3) 0.087(6) Uiso calc R 1 . H
  C17 -0.3031(2) 0.1603(2) 0.6725(2) 0.0530(10)
  Uani d G 1 . C
  H17 -0.3198(2) 0.1945(3) 0.7352(2) 0.087(6) Uiso calc R 1 . H
  C18 -0.1334(2) 0.1474(2) 0.84610(10)
  0.0420(10)
  Uani d G 1 . C
  C19 -0.1593(2) 0.2285(2) 0.9244(2) 0.0570(10)
  Uani d G 1 . C
  H19 -0.1664(3) 0.3147(2) 0.9114(2) 0.087(6) Uiso calc R 1 . H
  C20 -0.1745(2) 0.1808(2) 1.0220(2) 0.0680(10)
  Uani d G 1 . C
  H20 -0.1917(3) 0.2351(3) 1.0744(2) 0.087(6) Uiso calc R 1 . H
  C21 -0.1638(2) 0.0520(2) 1.04130(10)
  0.0670(10)
  Uani d G 1 . C
  H21 -0.1740(3) 0.0200(3) 1.1067(2) 0.087(6) Uiso calc R 1 . H
  C22 -0.1380(2) -0.0292(2) 0.9630(2) 0.0620(10)
  Uani d G 1 . C
  H22 -0.1309(3) -0.1154(2) 0.9760(3) 0.087(6) Uiso calc R 1 . H
  C23 -0.1228(2) 0.0185(2) 0.8654(2) 0.0500(10)
  Uani d G 1 . C
  H23 -0.1055(3) -0.0357(2) 0.8130(2) 0.087(6) Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S2 0.0410(5) 0.0347(5) 0.0598(6) 0.0056(4) 0.0037(4) 0.0032(4)
  O2 0.0432(14) 0.066(2) 0.064(2) 0.0025(11) -0.0093(12) 0.0063(13)
  O1 0.0477(14) 0.0392(13) 0.0539(14) 0.0040(10) 0.0112(10) 0.0003(10)
  O3 0.070(2) 0.0330(14) 0.090(2) 0.0141(12) 0.0174(14) -0.0030(13)
  C5 0.038(2) 0.033(2) 0.046(2) 0.0024(13) -0.0004(14) -0.0008(14)
  C4 0.037(2) 0.027(2) 0.054(2) -0.0016(13) 0.0006(14) -0.0017(14)
  C3 0.042(2) 0.028(2) 0.044(2) -0.0010(13) 0.0015(14) 0.0021(13)
  C6 0.044(2) 0.034(2) 0.044(2) -0.0028(14) 0.0099(14) 0.0008(14)
  C7 0.042(2) 0.048(2) 0.079(3) -0.006(2) 0.003(2) -0.005(2)
  C8 0.057(2) 0.060(3) 0.088(3) -0.020(2) 0.006(2) -0.015(2)
  C9 0.084(3) 0.042(2) 0.075(3) -0.025(2) 0.024(2) -0.007(2)
  C10 0.100(3) 0.033(2) 0.066(2) 0.004(2) 0.020(2) 0.007(2)
  C11 0.065(2) 0.038(2) 0.051(2) 0.000(2) 0.003(2) 0.004(2)
  C12 0.045(2) 0.030(2) 0.046(2) -0.0088(14) -0.0004(14) 0.0057(14)
  C13 0.059(2) 0.070(3) 0.051(2) -0.022(2) 0.005(2) -0.006(2)
  C14 0.096(4) 0.083(3) 0.049(2) -0.043(3) -0.002(2) -0.010(2)
  C15 0.086(3) 0.081(3) 0.059(3) -0.044(3) -0.026(2) 0.019(2)
  C16 0.054(2) 0.062(2) 0.082(3) -0.014(2) -0.018(2) 0.017(2)
  C17 0.047(2) 0.049(2) 0.062(2) -0.006(2) -0.005(2) 0.007(2)
  C18 0.038(2) 0.041(2) 0.044(2) -0.0024(14) -0.0020(13) 0.0007(15)
  C19 0.069(3) 0.046(2) 0.055(2) -0.004(2) 0.003(2) -0.003(2)
  C20 0.080(3) 0.079(3) 0.045(2) -0.007(2) 0.014(2) -0.007(2)
  C21 0.065(3) 0.083(3) 0.051(2) -0.009(2) -0.001(2) 0.018(2)
  C22 0.062(2) 0.051(2) 0.070(3) -0.004(2) -0.005(2) 0.020(2)
  C23 0.052(2) 0.044(2) 0.053(2) -0.003(2) -0.001(2) 0.006(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S2 O2 . 1.418(3) yes
  S2 O3 . 1.421(3) yes
  S2 O1 . 1.583(2) yes
  S2 C3 . 1.825(3) yes
  O1 C5 . 1.470(4) yes
  C5 C6 . 1.496(3) yes
  C5 C4 . 1.524(5) yes
  C5 H5 . 0.98 no
  C4 C3 . 1.548(4) yes
  C4 H4A . 0.97 no
  C4 H4B . 0.97 no
  C3 C18 . 1.514(3) yes
  C3 C12 . 1.538(3) yes
  C6 C7 . 1.39 no
  C6 C11 . 1.39 no
  C7 C8 . 1.39 no
  C7 H7 . 0.93 no
  C8 C9 . 1.39 no
  C8 H8 . 0.93 no
  C9 C10 . 1.39 no
  C9 H9 . 0.93 no
  C10 C11 . 1.39 no
  C10 H10 . 0.93 no
  C11 H11 . 0.93 no
  C12 C13 . 1.39 no
  C12 C17 . 1.39 no
  C13 C14 . 1.39 no
  C13 H13 . 0.93 no
  C14 C15 . 1.39 no
  C14 H14 . 0.93 no
  C15 C16 . 1.39 no
  C15 H15 . 0.93 no
  C16 C17 . 1.39 no
  C16 H16 . 0.93 no
  C17 H17 . 0.93 no
  C18 C19 . 1.39 no
  C18 C23 . 1.39 no
  C19 C20 . 1.39 no
  C19 H19 . 0.93 no
  C20 C21 . 1.39 no
  C20 H20 . 0.93 no
  C21 C22 . 1.39 no
  C21 H21 . 0.93 no
  C22 C23 . 1.39 no
  C22 H22 . 0.93 no
  C23 H23 . 0.93 no