data_2010251
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  2093
_journal_page_last  2094
_publ_section_title
;
T {\bf (3S,3aR,4R,7S,7aS,SS)-3-ethoxy-3a,4,7,7a-tetrahydro-4,7-
methano-7a-p-tolylsulfinyl-1(3H)-isobenzofuranone}
;
loop_
_publ_author_name
  'Soriano-Garcia, M.'
  'Rodriguez-Romero, A.'
  'Villena, R.'
  'Yuste, F.'
_chemical_formula_sum  'C18 H20 O4 S'
_chemical_formula_weight  332.41
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_cell_length_a  9.829(3)
_cell_length_b  11.632(4)
_cell_length_c  14.482(3)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  1656.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.33
_refine_ls_R_factor_obs  0.039
_refine_ls_wR_factor_obs  0.058
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S(1) .16120(10)
  .11332(8) .80347(6)
  O(1) .3592(3) .1569(3) .6214(2)
  O(2) .3478(3) -.0342(2) .6103(2)
  O(3) .2117(3) -.1906(2) .6410(2)
  O(4) .1975(3) .2365(2) .8150(2)
  C(1) .3418(4) .0659(4) .6579(3)
  C(3) .3264(4) -.1355(3) .6681(3)
  C(3A) .3117(4) -.0894(3) .7666(3)
  C(4) .4332(5) -.1149(5) .8338(3)
  C(5) .5621(5) -.0822(5) .7857(4)
  C(6) .5634(5) .0325(5) .7794(4)
  C(7) .4354(4) .0764(4) .8253(3)
  C(7A) .3146(4) .0406(3) .7582(3)
  C(8) .4152(6) -.0145(5) .9004(3)
  C(9) .2239(5) -.2486(5) .5533(4)
  C(10) .0937(7) -.2977(8) .5291(5)
  C(11) .0460(4) .1051(3) .7081(3)
  C(12) -.0344(5) .0100(4) .6959(3)
  C(13) -.1371(5) .0106(4) .6304(3)
  C(14) -.1616(4) .1083(4) .5780(3)
  C(15) -.0780(5) .2032(4) .5904(3)
  C(16) .0252(5) .2025(4) .6561(3)
  C(17) -.2750(6) .1109(6) .5083(4)
  H(3) .413(5) -.182(4) .654(3)
  H(3A) .222(5) -.124(4) .789(3)
  H(4) .439(6) -.192(5) .862(4)
  H(5) .633(6) -.126(5) .762(4)
  H(6) .642(6) .066(5) .748(4)
  H(7) .422(5) .171(4) .841(3)
  H(8A) .315(6) -.004(5) .934(4)
  H(8B) .471(6) -.002(5) .948(4)
  H(9A) .236(6) -.189(5) .511(4)
  H(9B) .298(6) -.305(5) .560(4)
  H(10A) .094(8) -.356(6) .486(5)
  H(10B) .077(7) -.357(6) .573(5)
  H(10C) .040(7) -.224(6) .544(4)
  H(12) -.016(5) -.058(4) .729(3)
  H(13) -.197(6) -.050(4) .623(3)
  H(15) -.093(5) .267(4) .554(3)
  H(16) .080(5) .274(4) .662(3)
  H(17A) -.350(7) .080(6) .526(4)
  H(17B) -.320(7) .192(6) .516(4)
  H(17C) -.237(6) .160(5) .456(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S(1) O(4) 1.486(3) yes
  S(1) C(7A) 1.849(4) yes
  S(1) C(11) 1.788(4) yes
  O(1) C(1) 1.196(5) yes
  O(2) C(1) 1.354(5) yes
  O(2) C(3) 1.461(5) yes
  O(3) C(3) 1.355(5) yes
  O(3) C(9) 1.442(6) yes
  C(1) C(7A) 1.506(6) yes
  C(3) C(3A) 1.531(6) yes
  C(3A) C(4) 1.570(6) yes
  C(3A) C(7A) 1.517(6) yes
  C(4) C(5) 1.494(8) yes
  C(4) C(8) 1.526(7) yes
  C(5) C(6) 1.337(7) yes
  C(6) C(7) 1.512(7) yes
  C(7) C(7A) 1.589(6) yes
  C(7) C(8) 1.529(7) yes
  C(9) C(10) 1.445(9) yes
  C(11) C(12) 1.371(6) yes
  C(11) C(16) 1.377(5) yes
  C(12) C(13) 1.385(7) yes
  C(13) C(14) 1.388(6) yes
  C(14) C(15) 1.388(6) yes
  C(14) C(17) 1.504(7) yes
  C(15) C(16) 1.390(7) yes