data_2011698 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 82 _journal_page_last 85 _publ_section_title ; Some Diels-Alder adducts of 6-vinyl-1-oxa-4-thiaspiro[4.5]dec-6-ene ; loop_ _publ_author_name 'Parvez, Masood' 'Yadav, Veejendra K.' 'Senthil, Govindaraji' _chemical_name_common ; Dimethylacetylene dicarboxylate adduct of 1-oxa-4-thia-6-vinyl-spiro[4.5]dec-6-ene ; _chemical_formula_moiety 'C16 H20 O5 S' _chemical_formula_sum 'C16 H20 O5 S' _chemical_formula_weight 324.38 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.812(3) _cell_length_b 10.494(7) _cell_length_c 11.023(5) _cell_angle_alpha 96.014(7) _cell_angle_beta 90.970(10) _cell_angle_gamma 90.21(2) _cell_volume 783.5(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.375 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .58348(12) .36498(7) .79550(6) .0543(3) Uani d . 1 . . S O1 .5846(3) .13171(17) .85698(15) .0438(4) Uani d . 1 . . O O2 .9950(4) .2531(2) 1.4438(2) .0755(7) Uani d . 1 . . O O3 1.1218(3) .42361(19) 1.37020(18) .0507(5) Uani d . 1 . . O O4 .5814(4) .1546(2) 1.4135(2) .0679(7) Uani d . 1 . . O O5 .7944(3) .02521(17) 1.31110(16) .0454(5) Uani d . 1 . . O C1 .7488(6) .2533(4) .7173(3) .0723(10) Uani d . 1 . . C H1A .6988 .2252 .6360 .087 Uiso calc R 1 . . H H1B .8769 .2925 .7105 .087 Uiso calc R 1 . . H C2 .7632(5) .1410(3) .7933(3) .0574(8) Uani d . 1 . . C H2A .7852 .0625 .7408 .069 Uiso calc R 1 . . H H2B .8725 .1539 .8508 .069 Uiso calc R 1 . . H C3 .5345(4) .2558(2) .9127(2) .0381(5) Uani d . 1 . . C C4 .3158(4) .2557(3) .9388(2) .0461(6) Uani d . 1 . . C H4A .2443 .2237 .8649 .055 Uiso calc R 1 . . H H4B .2740 .3431 .9616 .055 Uiso calc R 1 . . H C5 .2638(4) .1740(3) 1.0403(2) .0439(6) Uani d . 1 . . C H5A .1255 .1838 1.0583 .053 Uiso calc R 1 . . H H5B .2870 .0845 1.0129 .053 Uiso calc R 1 . . H C6 .3844(4) .2121(2) 1.1549(2) .0392(5) Uani d . 1 . . C H6A .3514 .1570 1.2170 .047 Uiso calc R 1 . . H H6B .3549 .2997 1.1859 .047 Uiso calc R 1 . . H C7 .6036(3) .2002(2) 1.1267(2) .0322(5) Uani d . 1 . . C H7 .6262 .1118 1.0916 .039 Uiso calc R 1 . . H C8 .6537(3) .2871(2) 1.0300(2) .0330(5) Uani d . 1 . . C C9 .7826(4) .3808(2) 1.0498(2) .0371(5) Uani d . 1 . . C H9 .8044 .4311 .9867 .045 Uiso calc R 1 . . H C10 .8971(4) .4126(2) 1.1659(2) .0396(6) Uani d . 1 . . C H10A .8584 .4967 1.2024 .047 Uiso calc R 1 . . H H10B 1.0355 .4166 1.1474 .047 Uiso calc R 1 . . H C11 .8676(3) .3169(2) 1.2569(2) .0353(5) Uani d . 1 . . C C12 .7337(3) .2242(2) 1.2391(2) .0336(5) Uani d . 1 . . C C13 .9976(4) .3249(3) 1.3666(2) .0430(6) Uani d . 1 . . C C14 1.2666(5) .4324(4) 1.4673(3) .0673(9) Uani d . 1 . . C H14A 1.2029 .4274 1.5437 .101 Uiso calc R 1 . . H H14B 1.3356 .5126 1.4695 .101 Uiso calc R 1 . . H H14C 1.3579 .3631 1.4535 .101 Uiso calc R 1 . . H C15 .6962(4) .1334(2) 1.3337(2) .0385(6) Uani d . 1 . . C C16 .7653(6) -.0685(3) 1.3968(3) .0635(9) Uani d . 1 . . C H16A .7895 -.0292 1.4783 .095 Uiso calc R 1 . . H H16B .8543 -.1384 1.3793 .095 Uiso calc R 1 . . H H16C .6326 -.1000 1.3895 .095 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 S1 .0683(5) .0610(5) .0367(4) -.0008(3) -.0040(3) .0205(3) O1 .0503(10) .0443(10) .0361(9) -.0014(8) .0063(8) -.0005(7) O2 .1008(19) .0750(15) .0545(13) -.0214(13) -.0312(13) .0311(12) O3 .0441(10) .0581(12) .0499(11) -.0072(9) -.0091(8) .0071(9) O4 .0743(14) .0831(16) .0530(12) .0224(12) .0307(11) .0336(11) O5 .0574(11) .0410(10) .0407(10) .0040(8) .0054(8) .0175(8) C1 .087(2) .083(2) .0489(17) -.0094(19) .0238(17) .0109(16) C2 .0552(17) .0675(19) .0491(16) .0039(14) .0159(13) .0014(14) C3 .0453(13) .0379(12) .0315(12) .0011(10) .0002(10) .0060(10) C4 .0402(13) .0535(15) .0451(14) .0080(11) -.0025(11) .0069(12) C5 .0364(13) .0443(14) .0507(15) .0005(11) .0038(11) .0027(11) C6 .0387(12) .0421(13) .0373(13) -.0004(10) .0057(10) .0067(10) C7 .0370(11) .0287(11) .0316(11) .0022(9) .0055(9) .0060(9) C8 .0378(12) .0365(12) .0255(11) .0047(9) .0043(9) .0072(9) C9 .0451(13) .0339(12) .0345(12) -.0007(10) .0036(10) .0129(9) C10 .0447(13) .0377(13) .0378(13) -.0025(10) -.0001(10) .0114(10) C11 .0410(12) .0363(12) .0298(11) .0021(10) .0019(9) .0084(9) C12 .0375(12) .0344(12) .0305(11) .0055(9) .0061(9) .0102(9) C13 .0469(14) .0452(14) .0372(13) .0044(11) .0008(11) .0058(11) C14 .0517(17) .080(2) .066(2) .0020(16) -.0219(15) -.0051(17) C15 .0403(12) .0452(14) .0322(12) .0008(10) .0035(10) .0146(10) C16 .090(2) .0492(17) .0558(18) .0012(16) .0003(16) .0298(14) 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 S1 C1 . 1.793(4) y S1 C3 . 1.848(3) y O1 C2 . 1.423(3) y O1 C3 . 1.425(3) y O2 C13 . 1.195(3) y O3 C13 . 1.332(3) y O3 C14 . 1.439(3) y O4 C15 . 1.191(3) y O5 C15 . 1.323(3) y O5 C16 . 1.448(3) y C1 C2 . 1.518(5) n C1 H1A . .9700 n C1 H1B . .9700 n C2 H2A . .9700 n C2 H2B . .9700 n C3 C8 . 1.521(3) n C3 C4 . 1.522(4) n C4 C5 . 1.524(4) n C4 H4A . .9700 n C4 H4B . .9700 n C5 C6 . 1.512(4) n C5 H5A . .9700 n C5 H5B . .9700 n C6 C7 . 1.533(3) n C6 H6A . .9700 n C6 H6B . .9700 n C7 C12 . 1.510(3) n C7 C8 . 1.516(3) n C7 H7 . .9800 n C8 C9 . 1.314(4) n C9 C10 . 1.494(3) n C9 H9 . .9300 n C10 C11 . 1.507(3) n C10 H10A . .9700 n C10 H10B . .9700 n C11 C12 . 1.329(4) n C11 C13 . 1.482(3) n C12 C15 . 1.509(3) n C14 H14A . .9600 n C14 H14B . .9600 n C14 H14C . .9600 n C16 H16A . .9600 n C16 H16B . .9600 n C16 H16C . .9600 n