#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008154.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_2008154 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 262 _journal_page_last 264 _publ_section_title ; 1,2:5,6-Di-O-isopropylidene-\a-D-glucofuranosyl (S)-cyclohexanesulfinate ; loop_ _publ_author_name 'Alayrac, Carole' 'Saint-Clair, Jean-Fran\,cois' "Lemari\'e, Margareth" 'Metzner, Patrick' "Averbuch-Pouchot, Marie-Th\'er\`ese" _chemical_formula_moiety 'C18 H30 O7 S' _chemical_formula_sum 'C18 H30 O7 S' _chemical_formula_weight 390.49 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' _cell_length_a 8.792(2) _cell_length_b 12.481(2) _cell_length_c 18.440(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2023.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.282 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs 0.040 _refine_ls_wR_factor_obs 0.045 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_refinement_flags _atom_site_occupancy S1 -0.04568(6) 0.26959(5) 0.61211(3) 0.05400(10) Uani d ? . 1.000 O1 -0.0415(2) 0.1651(2) 0.57652(9) 0.0851(6) Uani d ? . 1.000 O2 -0.21660(10) 0.28470(10) 0.64615(7) 0.0461(3) Uani d ? . 1.000 O3 -0.4227(2) 0.51830(10) 0.58829(9) 0.0625(4) Uani d ? . 1.000 O4 -0.6279(2) 0.47860(10) 0.65590(10) 0.0816(6) Uani d ? . 1.000 O5 -0.5464(2) 0.30190(10) 0.66283(7) 0.0522(4) Uani d ? . 1.000 O6 -0.6085(2) 0.11980(10) 0.56646(9) 0.0609(4) Uani d ? . 1.000 O7 -0.4821(3) -0.00710(10) 0.63100(10) 0.1177(7) Uani d ? . 1.000 C1 0.0464(2) 0.25310(10) 0.69870(10) 0.0459(5) Uani d ? . 1.000 C2 -0.0198(3) 0.1631(2) 0.74380(10) 0.0514(5) Uani d ? . 1.000 C3 0.0728(3) 0.1503(2) 0.81320(10) 0.0623(6) Uani d ? . 1.000 C4 0.0776(3) 0.2537(2) 0.85590(10) 0.0689(7) Uani d ? . 1.000 C5 0.1378(3) 0.3451(2) 0.81120(10) 0.0726(7) Uani d ? . 1.000 C6 0.0487(3) 0.3583(2) 0.73990(10) 0.0574(6) Uani d ? . 1.000 C7 -0.3229(2) 0.34060(10) 0.59960(10) 0.0419(5) Uani d ? . 1.000 C8 -0.3720(2) 0.4417(2) 0.63910(10) 0.0476(5) Uani d ? . 1.000 C9 -0.5660(3) 0.5576(2) 0.60930(10) 0.0633(6) Uani d ? . 1.000 C10 -0.5474(4) 0.6599(2) 0.6514(2) 0.0868(9) Uani d ? . 1.000 C11 -0.6611(4) 0.5706(3) 0.5424(2) 0.1220(10) Uani d ? . 1.000 C12 -0.5147(3) 0.4094(2) 0.68050(10) 0.0551(6) Uani d ? . 1.000 C13 -0.4723(2) 0.27970(10) 0.59466(9) 0.0430(4) Uani d ? . 1.000 C14 -0.4593(3) 0.16090(10) 0.58070(10) 0.0476(5) Uani d ? . 1.000 C15 -0.6098(3) 0.0100(2) 0.58680(10) 0.0494(5) Uani d ? . 1.000 C16 -0.7547(4) -0.0140(3) 0.6244(2) 0.1250(10) Uani d ? . 1.000 C17 -0.5898(5) -0.0581(2) 0.5214(2) 0.1040(10) Uani d ? . 1.000 C18 -0.4022(3) 0.0885(2) 0.64220(10) 0.0655(7) Uani d ? . 1.000 H1 0.1552 0.2327 0.6840 0.073 Uiso c ? . 1.000 H2 -0.1269 0.1823 0.7537 0.065 Uiso c ? . 1.000 H3 -0.0174 0.0979 0.7144 0.076 Uiso c ? . 1.000 H4 0.0192 0.0910 0.8426 0.083 Uiso c ? . 1.000 H5 0.1839 0.1284 0.7980 0.090 Uiso c ? . 1.000 H6 0.1354 0.2380 0.8970 0.081 Uiso c ? . 1.000 H7 -0.0211 0.2712 0.8746 0.077 Uiso c ? . 1.000 H8 0.2469 0.3370 0.7967 0.075 Uiso c ? . 1.000 H9 0.1274 0.4152 0.8363 0.079 Uiso c ? . 1.000 H10 0.1019 0.4137 0.7133 0.076 Uiso c ? . 1.000 H11 -0.0604 0.3821 0.7538 0.071 Uiso c ? . 1.000 H12 -0.2751 0.3555 0.5499 0.066 Uiso c ? . 1.000 H13 -0.2873 0.4737 0.6736 0.068 Uiso c ? . 1.000 H14 -0.4860 0.6604 0.6985 0.149 Uiso c ? . 1.000 H15 -0.5014 0.7110 0.6238 0.103 Uiso c ? . 1.000 H16 -0.6480 0.6947 0.6614 0.125 Uiso c ? . 1.000 H17 -0.6187 0.6233 0.5069 0.165 Uiso c ? . 1.000 H18 -0.7607 0.5932 0.5554 0.160 Uiso c ? . 1.000 H19 -0.6885 0.4942 0.5248 0.147 Uiso c ? . 1.000 H20 -0.5160 0.4059 0.7327 0.081 Uiso c ? . 1.000 H21 -0.5322 0.3124 0.5542 0.068 Uiso c ? . 1.000 H22 -0.3916 0.1479 0.5338 0.070 Uiso c ? . 1.000 H23 -0.7320 0.0344 0.6692 0.137 Uiso c ? . 1.000 H24 -0.8354 0.0176 0.6072 0.141 Uiso c ? . 1.000 H25 -0.7497 -0.0722 0.6428 0.144 Uiso c ? . 1.000 H26 -0.5450 -0.0283 0.4901 0.142 Uiso c ? . 1.000 H27 -0.6840 -0.0792 0.5103 0.152 Uiso c ? . 1.000 H28 -0.5442 -0.1228 0.5326 0.148 Uiso c ? . 1.000 H29 -0.2826 0.0726 0.6290 0.095 Uiso c ? . 1.000 H30 -0.4240 0.1212 0.6921 0.079 Uiso c ? . 1.000 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 0.0499(2) 0.0700(3) 0.0420(2) 0.0093(3) 0.0073(2) 0.0076(2) O1 0.1040(10) 0.0980(10) 0.0534(8) 0.0330(10) -0.0020(10) -0.0207(9) O2 0.0406(7) 0.0536(7) 0.0441(6) -0.0019(6) -0.0025(6) 0.0080(6) O3 0.0614(9) 0.0532(8) 0.0729(9) 0.0101(7) 0.0164(8) 0.0182(7) O4 0.0563(9) 0.0644(9) 0.1240(10) 0.0057(9) 0.0260(10) 0.0190(10) O5 0.0559(8) 0.0529(7) 0.0478(7) -0.0121(7) 0.0107(7) 0.0020(6) O6 0.0638(9) 0.0436(7) 0.0752(9) -0.0129(7) -0.0295(8) 0.0130(7) O7 0.137(2) 0.0673(9) 0.149(2) -0.0480(10) -0.0990(10) 0.0570(10) C1 0.0395(9) 0.0500(10) 0.0480(8) 0.0040(10) 0.0031(9) 0.0033(8) C2 0.0620(10) 0.0402(9) 0.0520(10) -0.0010(10) -0.0040(10) 0.0026(9) C3 0.079(2) 0.0510(10) 0.0560(10) 0.0040(10) -0.0120(10) 0.0120(10) C4 0.086(2) 0.0680(10) 0.0520(10) 0.0030(10) -0.0170(10) 0.0020(10) C5 0.083(2) 0.0600(10) 0.0750(10) -0.0130(10) -0.0270(10) -0.0040(10) C6 0.0630(10) 0.0395(9) 0.0700(10) -0.0040(10) -0.0070(10) 0.0066(9) C7 0.0440(10) 0.0405(9) 0.0413(9) -0.0028(8) -0.0023(8) 0.0077(8) C8 0.0460(10) 0.0432(9) 0.0530(10) -0.0075(9) 0.0000(10) 0.0015(9) C9 0.0540(10) 0.0610(10) 0.0740(10) 0.0110(10) 0.0030(10) 0.0020(10) C10 0.097(2) 0.0590(10) 0.104(2) 0.009(2) 0.019(2) -0.006(2) C11 0.110(3) 0.133(3) 0.122(3) 0.027(2) -0.049(2) 0.006(2) C12 0.0620(10) 0.0550(10) 0.0490(10) -0.0070(10) 0.0090(10) -0.0010(10) C13 0.0460(10) 0.0455(9) 0.0377(8) -0.0069(9) -0.0028(8) 0.0058(8) C14 0.0520(10) 0.0426(9) 0.0479(9) -0.0020(10) -0.0170(10) 0.0049(8) C15 0.0550(10) 0.0390(9) 0.0540(10) 0.0000(10) -0.0070(10) 0.0054(9) C16 0.110(2) 0.073(2) 0.192(3) 0.017(2) 0.077(2) 0.036(2) C17 0.156(3) 0.0640(10) 0.094(2) 0.025(2) 0.007(2) -0.011(2) C18 0.076(2) 0.0500(10) 0.0700(10) -0.0090(10) -0.0330(10) 0.0110(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 O1 . . 1.460(2) yes S1 O2 . . 1.6400(10) yes S1 C1 . . 1.803(2) yes O2 C7 . . 1.448(2) yes O3 C8 . . 1.411(3) no O3 C9 . . 1.406(3) no O4 C9 . . 1.417(3) no O4 C12 . . 1.393(3) no O5 C12 . . 1.409(2) no O5 C13 . . 1.442(2) no O6 C14 . . 1.433(3) no O6 C15 . . 1.421(2) no O7 C15 . . 1.404(3) no O7 C18 . . 1.400(3) no C1 C2 . . 1.513(3) yes C1 C6 . . 1.517(3) yes C2 C3 . . 1.525(3) yes C3 C4 . . 1.512(3) yes C4 C5 . . 1.504(3) yes C5 C6 . . 1.538(3) yes C7 C8 . . 1.519(3) yes C7 C13 . . 1.521(3) yes C8 C12 . . 1.523(3) no C9 C10 . . 1.503(4) no C9 C11 . . 1.498(4) no C13 C14 . . 1.509(3) no C14 C18 . . 1.534(3) no C15 C16 . . 1.480(4) no C15 C17 . . 1.486(4) no C1 H1 . . 1.03 no C2 H2 . . 0.99 no C2 H3 . . 0.98 no C3 H4 . . 1.03 no C3 H5 . . 1.05 no C4 H6 . . 0.93 no C4 H7 . . 0.96 no C5 H8 . . 1.00 no C5 H9 . . 0.99 no C6 H10 . . 0.97 no C6 H11 . . 1.04 no C7 H12 . . 1.03 no C8 H13 . . 1.06 no C10 H14 . . 1.02 no C10 H15 . . 0.91 no C10 H16 . . 1.00 no C11 H17 . . 1.00 no C11 H18 . . 0.95 no C11 H19 . . 1.04 no C12 H20 . . 0.96 no C13 H21 . . 1.00 no C14 H22 . . 1.06 no C16 H23 . . 1.04 no C16 H24 . . 0.87 no C16 H25 . . 0.80 no C17 H26 . . 0.79 no C17 H27 . . 0.89 no C17 H28 . . 0.93 no C18 H29 . . 1.10 no C18 H30 . . 1.02 no _cod_database_code 2008154