#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200903.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_2200903 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o308 _journal_page_last o309 _publ_section_title ; (1S,2R)-N-[(E)-4-Methoxycinnamoyl]-10,2-camphorsultam ; _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _publ_author_name "Garzino, Fr\'ed\'eric" "M\'eou, Alain" 'Brun, Pierre' "P\`epe, G\'erard" _chemical_formula_moiety 'C20 H25 N O4 S' _chemical_formula_sum 'C20 H25 N O4 S' _chemical_formula_iupac 'C20 H25 N O4 S' _chemical_formula_weight 375.47 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 10.147(2) _cell_length_b 10.938(2) _cell_length_c 17.681(3) _cell_angle_alpha 90.000(3) _cell_angle_beta 92.65(3) _cell_angle_gamma 90.00(3) _cell_volume 1960.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.272 _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 C1 1.3268(3) .7722(4) 1.02333(16) .0939(12) Uani d . 1 . . C H1A 1.3804 .7271 .9898 .141 Uiso calc R 1 . . H H1B 1.2812 .7164 1.0548 .141 Uiso calc R 1 . . H H1C 1.3818 .8251 1.0545 .141 Uiso calc R 1 . . H O2 1.23340(19) .8436(2) .98017(11) .0843(6) Uani d . 1 . . O C3 1.1409(2) .7825(3) .93751(12) .0573(6) Uani d . 1 . . C C4 1.1338(2) .6592(3) .93133(12) .0584(6) Uani d . 1 . . C H4 1.1945 .6101 .9582 .070 Uiso calc R 1 . . H C5 1.0353(2) .6061(2) .88469(13) .0553(5) Uani d . 1 . . C H5 1.0321 .5215 .8795 .066 Uiso calc R 1 . . H C6 .9424(2) .6776(2) .84599(11) .0477(5) Uani d . 1 . . C C7 .9515(2) .8019(2) .85406(13) .0578(6) Uani d . 1 . . C H7 .8898 .8518 .8287 .069 Uiso calc R 1 . . H C8 1.0493(3) .8539(3) .89861(15) .0660(6) Uani d . 1 . . C H8 1.0540 .9386 .9028 .079 Uiso calc R 1 . . H C9 .8398(2) .6166(2) .79962(12) .0534(5) Uani d . 1 . . C H9 .8540 .5346 .7887 .064 Uiso calc R 1 . . H C10 .7286(2) .6648(2) .77133(11) .0521(5) Uani d . 1 . . C H10 .7109 .7472 .7791 .063 Uiso calc R 1 . . H C11 .6335(2) .5895(2) .72791(12) .0541(5) Uani d . 1 . . C O12 .66000(19) .49286(19) .69955(12) .0879(7) Uani d . 1 . . O N13 .50551(15) .63475(15) .71772(8) .0423(3) Uani d . 1 . . N C14 .40516(19) .55650(18) .68117(11) .0457(4) Uani d . 1 . . C H14 .3958 .4816 .7109 .055 Uiso calc R 1 . . H C15 .27490(16) .62867(18) .67917(9) .0396(4) Uani d . 1 . . C C16 .27552(17) .7149(3) .74609(10) .0514(4) Uani d . 1 . . C H16A .2160 .6857 .7835 .062 Uiso calc R 1 . . H H16B .2473 .7959 .7298 .062 Uiso calc R 1 . . H S17 .43934(4) .71974(5) .78517(2) .04551(13) Uani d . 1 . . S O18 .49290(18) .83859(17) .78486(13) .0785(6) Uani d . 1 . . O O19 .44912(19) .6546(2) .85471(8) .0822(6) Uani d . 1 . . O C20 .4216(2) .5236(3) .59777(13) .0697(8) Uani d . 1 . . C H20A .4941 .5682 .5770 .084 Uiso calc R 1 . . H H20B .4359 .4366 .5915 .084 Uiso calc R 1 . . H C21 .2898(2) .5631(2) .56135(12) .0611(6) Uani d . 1 . . C H21 .2886 .5666 .5059 .073 Uiso calc R 1 . . H C22 .1823(3) .4834(3) .59213(18) .0826(9) Uani d . 1 . . C H22A .2089 .3982 .5938 .099 Uiso calc R 1 . . H H22B .1009 .4908 .5615 .099 Uiso calc R 1 . . H C23 .1663(3) .5339(3) .67194(17) .0704(7) Uani d . 1 . . C H23A .0801 .5708 .6766 .084 Uiso calc R 1 . . H H23B .1786 .4703 .7099 .084 Uiso calc R 1 . . H C24 .26874(19) .68725(19) .59920(10) .0485(5) Uani d . 1 . . C C25 .1357(3) .7450(3) .57794(15) .0752(9) Uani d . 1 . . C H25A .1363 .7760 .5272 .113 Uiso calc R 1 . . H H25B .1193 .8108 .6122 .113 Uiso calc R 1 . . H H25C .0675 .6846 .5811 .113 Uiso calc R 1 . . H C26 .3725(3) .7834(3) .58594(14) .0751(8) Uani d . 1 . . C H26A .3555 .8545 .6158 .113 Uiso calc R 1 . . H H26B .3697 .8052 .5333 .113 Uiso calc R 1 . . H H26C .4582 .7514 .6003 .113 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 C1 .0533(13) .162(3) .0636(14) -.0045(17) -.0212(11) -.0253(17) O2 .0649(11) .1136(17) .0722(12) -.0205(12) -.0191(8) -.0138(11) C3 .0452(11) .0858(18) .0405(10) -.0125(11) -.0021(8) -.0051(10) C4 .0403(11) .0878(19) .0460(10) .0073(12) -.0094(8) .0048(11) C5 .0423(10) .0652(14) .0572(12) .0096(10) -.0102(8) -.0033(10) C6 .0379(9) .0621(13) .0423(9) .0074(8) -.0058(7) -.0021(8) C7 .0578(13) .0593(14) .0550(12) .0006(10) -.0129(9) .0082(9) C8 .0652(15) .0681(16) .0636(14) -.0120(13) -.0098(11) .0035(11) C9 .0462(10) .0588(13) .0538(11) .0131(9) -.0128(8) -.0113(9) C10 .0453(10) .0576(12) .0522(10) .0139(9) -.0116(8) -.0099(9) C11 .0485(11) .0579(13) .0541(11) .0218(10) -.0177(8) -.0155(9) O12 .0687(11) .0830(13) .1077(15) .0441(10) -.0444(10) -.0519(11) N13 .0394(7) .0472(9) .0390(7) .0135(7) -.0112(5) -.0105(6) C14 .0495(10) .0390(9) .0470(9) .0092(8) -.0146(8) -.0081(7) C15 .0358(8) .0448(9) .0381(8) .0026(8) .0001(6) -.0035(7) C16 .0409(9) .0714(13) .0416(8) .0088(11) -.0013(6) -.0124(10) S17 .0451(2) .0519(3) .0388(2) .0096(2) -.00575(14) -.01192(19) O18 .0604(10) .0479(10) .1263(17) .0063(8) -.0043(9) -.0328(10) O19 .0820(12) .1292(18) .0347(7) .0189(12) -.0055(7) .0101(9) C20 .0538(12) .0915(19) .0618(13) .0322(12) -.0204(10) -.0410(13) C21 .0512(11) .0839(17) .0467(10) .0240(11) -.0157(8) -.0254(10) C22 .0648(16) .0770(19) .103(2) .0007(14) -.0245(14) -.0376(16) C23 .0578(14) .0703(17) .0827(17) -.0175(13) -.0009(11) -.0064(13) C24 .0437(9) .0629(14) .0378(8) .0135(8) -.0104(7) -.0010(7) C25 .0654(14) .086(2) .0715(14) .0313(14) -.0302(11) -.0094(13) C26 .0795(17) .0879(19) .0575(13) -.0038(15) -.0024(11) .0305(13) 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 C1 O2 . 1.422(4) ? O2 C3 . 1.353(3) ? C3 C4 . 1.355(4) ? C3 C8 . 1.374(4) ? C4 C5 . 1.392(3) ? C5 C6 . 1.382(3) ? C6 C7 . 1.370(3) ? C6 C9 . 1.457(3) ? C7 C8 . 1.362(3) ? C9 C10 . 1.323(3) ? C10 C11 . 1.460(3) ? C11 O12 . 1.205(3) ? C11 N13 . 1.394(2) ? N13 C14 . 1.458(2) ? N13 S17 . 1.6767(15) ? C14 C20 . 1.534(3) ? C14 C15 . 1.538(3) ? C15 C16 . 1.513(3) ? C15 C23 . 1.514(3) ? C15 C24 . 1.551(2) ? C16 S17 . 1.7712(18) ? S17 O18 . 1.409(2) ? S17 O19 . 1.4207(18) ? C20 C21 . 1.519(3) ? C21 C22 . 1.517(4) ? C21 C24 . 1.534(3) ? C22 C23 . 1.531(4) ? C24 C26 . 1.514(4) ? C24 C25 . 1.522(3) ?