#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200869.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_2200869 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o65 _journal_page_last o66 _publ_section_title ; (2S,3S)-2-Benzyl-3-(nosylamino)butano-4-lactone ; loop_ _publ_author_name 'Guzei, Ilia A.' 'Langenhan, Joseph M.' 'Chung, Yong Jun' _chemical_formula_moiety 'C17 H16 N2 O6 S' _chemical_formula_sum 'C17 H16 N2 O6 S' _chemical_formula_iupac 'C17 H16 N2 O6 S' _chemical_formula_weight 376.38 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.3711(5) _cell_length_b 11.0756(7) _cell_length_c 20.5014(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1673.72(18) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.494 _diffrn_ambient_temperature 173(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 S .06374(6) .16572(4) .93365(2) .02106(11) Uani d . 1 . . S O1 .2540(2) .49288(12) .87315(8) .0391(4) Uani d . 1 . . O O2 .39755(18) .33514(13) .90810(7) .0342(3) Uani d . 1 . . O O3 .03731(18) .28085(11) .96477(6) .0286(3) Uani d . 1 . . O O4 -.07450(17) .07557(12) .93633(6) .0296(3) Uani d . 1 . . O O5 .3256(2) -.12213(13) 1.08185(7) .0365(4) Uani d . 1 . . O O6 .5701(2) -.22510(13) 1.05290(7) .0429(4) Uani d . 1 . . O N1 .2836(2) .38435(13) .87408(7) .0240(3) Uani d . 1 . . N N2 .2482(2) .10667(13) .95939(8) .0229(3) Uani d . 1 . . N H2N .311(3) .156(2) .9746(11) .034(6) Uiso d . 1 . . H C1 .1805(2) .30776(15) .82852(8) .0218(4) Uani d . 1 . . C C2 .1804(2) .34321(17) .76410(9) .0241(4) Uani d . 1 . . C H2 .239(3) .4139(18) .7524(9) .021(5) Uiso d . 1 . . H C3 .0921(3) .27125(17) .71853(9) .0273(4) Uani d . 1 . . C H3 .092(3) .2931(18) .6744(10) .033(6) Uiso d . 1 . . H C4 .0067(3) .16616(19) .73802(9) .0287(4) Uani d . 1 . . C H4 -.056(3) .1119(18) .7065(11) .037(6) Uiso d . 1 . . H C5 .0056(2) .13294(17) .80332(10) .0257(4) Uani d . 1 . . C H5 -.056(3) .062(2) .8184(10) .032(5) Uiso d . 1 . . H C6 .0935(2) .20293(15) .84940(8) .0204(4) Uani d . 1 . . C C7 .2602(3) -.01705(16) .98394(9) .0234(4) Uani d . 1 . . C H7 .184(3) -.0611(17) .9621(9) .016(5) Uiso d . 1 . . H C8 .2139(3) -.0258(2) 1.05657(11) .0372(5) Uani d . 1 . . C H8A .249(3) .046(2) 1.0808(10) .031(6) Uiso d . 1 . . H H8B .085(3) -.0511(18) 1.0634(10) .029(5) Uiso d . 1 . . H C9 .4617(3) -.14788(16) 1.04065(9) .0298(4) Uani d . 1 . . C C10 .4527(3) -.06845(16) .98030(9) .0246(4) Uani d . 1 . . C H10 .537(3) -.0037(17) .9859(9) .024(5) Uiso d . 1 . . H C11 .4992(3) -.14105(17) .91920(9) .0304(4) Uani d . 1 . . C H11A .633(3) -.167(2) .9245(11) .040(6) Uiso d . 1 . . H H11B .425(3) -.2158(18) .9185(9) .025(5) Uiso d . 1 . . H C12 .4705(2) -.07330(16) .85620(9) .0256(4) Uani d . 1 . . C C13 .3668(3) -.1244(2) .80671(11) .0323(4) Uani d . 1 . . C H13 .310(3) -.192(2) .8125(11) .037(6) Uiso d . 1 . . H C14 .3429(3) -.0660(2) .74782(11) .0395(5) Uani d . 1 . . C H14 .267(3) -.1061(18) .7157(12) .037(6) Uiso d . 1 . . H C15 .4208(3) .0453(2) .73718(10) .0373(5) Uani d . 1 . . C H15 .404(3) .0849(19) .6957(12) .038(6) Uiso d . 1 . . H C16 .5214(3) .09874(18) .78649(10) .0325(5) Uani d . 1 . . C H16 .572(3) .178(2) .7795(11) .037(6) Uiso d . 1 . . H C17 .5466(3) .04018(17) .84510(10) .0283(4) Uani d . 1 . . C H17 .611(3) .0745(17) .8795(10) .023(5) Uiso d . 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 S .0217(2) .0226(2) .0189(2) .00135(17) .00115(17) .00188(17) O1 .0550(9) .0213(7) .0409(9) .0015(6) -.0095(7) -.0027(6) O2 .0376(8) .0312(7) .0336(7) -.0055(6) -.0129(6) .0052(6) O3 .0351(8) .0264(6) .0243(7) .0068(6) .0063(6) .0009(5) O4 .0256(6) .0341(7) .0291(7) -.0033(6) .0009(6) .0073(6) O5 .0467(8) .0356(8) .0272(8) .0096(7) .0053(6) .0110(6) O6 .0544(9) .0343(8) .0398(8) .0151(8) -.0063(8) .0067(6) N1 .0279(8) .0244(8) .0197(7) -.0014(6) -.0006(6) .0025(6) N2 .0252(8) .0173(7) .0262(8) -.0015(6) -.0042(7) .0024(6) C1 .0218(9) .0227(9) .0209(9) .0031(7) -.0017(7) -.0021(7) C2 .0249(9) .0238(9) .0234(9) .0045(8) .0024(7) .0034(8) C3 .0311(10) .0341(10) .0168(9) .0079(9) -.0005(8) .0016(7) C4 .0292(9) .0326(10) .0245(9) .0026(9) -.0042(7) -.0071(9) C5 .0241(8) .0259(9) .0271(9) .0006(7) .0000(7) -.0017(8) C6 .0201(9) .0234(8) .0175(8) .0042(7) -.0002(7) .0016(7) C7 .0270(9) .0177(8) .0255(10) -.0014(8) -.0007(8) .0011(7) C8 .0450(13) .0335(11) .0331(12) .0109(10) .0097(10) .0112(9) C9 .0390(11) .0234(9) .0270(9) .0030(9) -.0058(8) .0001(7) C10 .0279(9) .0213(8) .0246(9) .0012(8) -.0017(8) .0017(7) C11 .0379(10) .0243(9) .0289(10) .0054(8) .0040(8) .0003(7) C12 .0236(10) .0273(9) .0260(9) .0050(8) .0059(7) -.0013(7) C13 .0299(10) .0333(11) .0336(11) -.0027(9) .0029(9) -.0085(9) C14 .0336(11) .0544(15) .0305(12) .0072(11) -.0044(9) -.0122(10) C15 .0360(11) .0501(13) .0257(10) .0191(11) .0028(9) .0042(9) C16 .0322(11) .0321(11) .0332(11) .0054(9) .0090(8) .0032(8) C17 .0257(10) .0322(10) .0269(10) -.0014(8) .0023(8) -.0037(8) 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 S O4 . 1.4277(14) yes S O3 . 1.4391(13) yes S N2 . 1.5987(16) yes S C6 . 1.7891(17) yes O1 N1 . 1.2218(19) yes O2 N1 . 1.2203(19) yes O5 C9 . 1.342(2) ? O5 C8 . 1.443(2) ? O6 C9 . 1.197(2) ? N1 C1 . 1.473(2) ? N2 C7 . 1.462(2) ? N2 H2N . .78(2) ? C1 C2 . 1.378(2) ? C1 C6 . 1.394(2) ? C2 C3 . 1.390(3) ? C2 H2 . .93(2) ? C3 C4 . 1.382(3) ? C3 H3 . .94(2) ? C4 C5 . 1.389(3) ? C4 H4 . 1.00(2) ? C5 C6 . 1.383(3) ? C5 H5 . .96(2) ? C7 C8 . 1.531(3) ? C7 C10 . 1.531(3) ? C7 H7 . .867(19) ? C8 H8A . .97(2) ? C8 H8B . 1.00(2) ? C9 C10 . 1.519(3) ? C10 C11 . 1.527(3) ? C10 H10 . .95(2) ? C11 C12 . 1.509(3) ? C11 H11A . 1.04(2) ? C11 H11B . .99(2) ? C12 C13 . 1.391(3) ? C12 C17 . 1.395(3) ? C13 C14 . 1.381(3) ? C13 H13 . .87(2) ? C14 C15 . 1.377(3) ? C14 H14 . .97(2) ? C15 C16 . 1.387(3) ? C15 H15 . .96(2) ? C16 C17 . 1.378(3) ? C16 H16 . .96(2) ? C17 H17 . .93(2) ?