#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200852.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2200852 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o198 _journal_page_last o199 _publ_section_title ; (1R*,3R*,6S*)-3,6-Dihydro-3,6-dimethyl-2-(toluene-4-sulfonyl)-1\l^4^,2-thiazine 1-oxide ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Hansen, Lars Kr.' 'Bayer, Annette' 'Gautun, Odd R.' _chemical_formula_moiety 'C13 H17 N O3 S2' _chemical_formula_sum 'C13 H17 N O3 S2' _chemical_formula_iupac 'C13 H17 N O3 S2' _chemical_formula_weight 299.40 _symmetry_cell_setting monoclinic 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 9.8136(16) _cell_length_b 12.485(2) _cell_length_c 11.9359(19) _cell_angle_alpha 90.00 _cell_angle_beta 103.610(14) _cell_angle_gamma 90.00 _cell_volume 1421.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.399 _diffrn_ambient_temperature 298(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 .14314(6) .42195(4) .15777(4) .0482(2) Uani d . 1 . . S S2 .23368(6) .26504(4) .02104(4) .0486(2) Uani d . 1 . . S O2 .3303(2) .17909(12) .05321(14) .0654(5) Uani d . 1 . . O O3 .08842(19) .24716(14) .01194(15) .0655(5) Uani d . 1 . . O N1 .28094(18) .36306(13) .11703(13) .0425(4) Uani d . 1 . . N O1 .1136(2) .36751(15) .25826(15) .0690(5) Uani d . 1 . . O C1 .2354(3) .54430(18) .2114(2) .0534(6) Uani d . 1 . . C H1 .1757 .5837 .2524 .069 Uiso calc R 1 . . H C2 .3679(3) .51861(19) .29735(18) .0561(6) Uani d . 1 . . C H2 .3963 .5642 .3601 .073 Uiso calc R 1 . . H C3 .4463(3) .43584(19) .28974(19) .0560(6) Uani d . 1 . . C H3 .5235 .4250 .3509 .073 Uiso calc R 1 . . H C4 .4258(2) .35676(17) .19383(18) .0489(5) Uani d . 1 . . C H4 .4397 .2847 .2271 .064 Uiso calc R 1 . . H C5 .5347(3) .3759(2) .1246(2) .0675(7) Uani d . 1 . . C H5A .5193 .4447 .0879 .095 Uiso calc R 1 . . H H5B .5272 .3212 .0669 .095 Uiso calc R 1 . . H H5C .6267 .3739 .1750 .095 Uiso calc R 1 . . H C6 .2498(2) .31580(15) -.11257(16) .0432(5) Uani d . 1 . . C C7 .3428(2) .27011(17) -.16917(18) .0502(5) Uani d . 1 . . C H7 .4057 .2179 -.1332 .065 Uiso calc R 1 . . H C8 .3410(3) .30314(19) -.28020(18) .0541(6) Uani d . 1 . . C H8 .4040 .2731 -.3185 .070 Uiso calc R 1 . . H C9 .2478(3) .37961(18) -.33502(17) .0523(6) Uani d . 1 . . C C10 .1591(3) .42668(19) -.2754(2) .0584(6) Uani d . 1 . . C H10 .0980 .4803 -.3106 .076 Uiso calc R 1 . . H C11 .1595(3) .39564(18) -.16447(19) .0534(6) Uani d . 1 . . C H11 .0995 .4282 -.1250 .069 Uiso calc R 1 . . H C12 .2417(4) .4098(2) -.4587(2) .0771(8) Uani d . 1 . . C H12A .3208 .3794 -.4818 .108 Uiso calc R 1 . . H H12B .2440 .4864 -.4654 .108 Uiso calc R 1 . . H H12C .1566 .3828 -.5075 .108 Uiso calc R 1 . . H C13 .2526(3) .6146(2) .1119(3) .0724(8) Uani d . 1 . . C H13A .2937 .6817 .1413 .101 Uiso calc R 1 . . H H13B .1626 .6272 .0611 .101 Uiso calc R 1 . . H H13C .3125 .5794 .0704 .101 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 .0510(4) .0497(3) .0443(3) -.0041(2) .0118(2) -.0042(2) S2 .0693(5) .0376(3) .0385(3) -.0082(2) .0119(3) -.00235(19) O2 .1072(15) .0376(8) .0503(9) .0070(8) .0160(9) .0036(6) O3 .0748(13) .0687(11) .0547(10) -.0310(9) .0188(8) -.0120(8) N1 .0504(11) .0407(9) .0349(8) -.0016(7) .0071(7) -.0037(6) O1 .0841(13) .0745(11) .0575(10) -.0212(10) .0350(9) -.0053(8) C1 .0637(15) .0438(11) .0543(12) -.0003(10) .0171(11) -.0085(9) C2 .0658(16) .0582(14) .0427(11) -.0110(12) .0095(10) -.0120(10) C3 .0617(16) .0600(14) .0394(11) -.0060(11) -.0020(10) .0014(9) C4 .0558(14) .0441(11) .0420(11) .0048(9) .0019(9) .0056(9) C5 .0563(16) .0795(17) .0650(15) .0069(13) .0108(12) -.0042(13) C6 .0532(14) .0389(10) .0355(10) -.0031(9) .0064(9) -.0035(8) C7 .0596(15) .0458(11) .0431(11) .0055(10) .0082(10) -.0030(9) C8 .0654(16) .0560(13) .0436(11) -.0020(11) .0179(10) -.0082(10) C9 .0671(15) .0499(12) .0368(10) -.0128(11) .0062(10) -.0032(9) C10 .0647(17) .0548(13) .0499(13) .0065(11) .0023(11) .0064(10) C11 .0588(15) .0545(12) .0462(12) .0100(11) .0111(10) .0009(9) C12 .115(2) .0752(17) .0377(12) -.0114(16) .0119(13) .0050(12) C13 .083(2) .0478(13) .0824(18) -.0017(12) .0122(15) .0132(12) 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 O1 . 1.4658(17) ? S1 N1 . 1.7075(18) ? S1 C1 . 1.814(2) ? S2 O3 . 1.4216(19) ? S2 O2 . 1.4233(17) ? S2 N1 . 1.6659(16) ? S2 C6 . 1.757(2) ? N1 C4 . 1.501(3) ? C1 C2 . 1.489(3) ? C1 C13 . 1.517(3) ? C1 H1 . .980 ? C2 C3 . 1.304(3) ? C2 H2 . .930 ? C3 C4 . 1.489(3) ? C3 H3 . .930 ? C4 C5 . 1.517(3) ? C4 H4 . .980 ? C5 H5A . .960 ? C5 H5B . .960 ? C5 H5C . .960 ? C6 C11 . 1.380(3) ? C6 C7 . 1.381(3) ? C7 C8 . 1.384(3) ? C7 H7 . .930 ? C8 C9 . 1.376(3) ? C8 H8 . .930 ? C9 C10 . 1.379(3) ? C9 C12 . 1.511(3) ? C10 C11 . 1.379(3) ? C10 H10 . .930 ? C11 H11 . .930 ? C12 H12A . .960 ? C12 H12B . .960 ? C12 H12C . .960 ? C13 H13A . .960 ? C13 H13B . .960 ? C13 H13C . .960 ? _cod_database_code 2200852