#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200057.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_2200057 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o48 _journal_page_last o49 _publ_section_title ; N^\e^-Benzyloxycarbonyl-N^\a^-(2-nitrobenzenesulfonyl)-L-lysine ; loop_ _publ_author_name "Girald\'es, Jos\'e" 'McLaughlin, Mark L.' 'Fronczek, Frank R.' _chemical_formula_moiety 'C20 H23 N3 O8 S' _chemical_formula_sum 'C20 H23 N3 O8 S' _chemical_formula_weight 465.47 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 2' 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 11.7629(2) _cell_length_b 34.5731(6) _cell_length_c 5.3477(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2174.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 120 _exptl_crystal_density_diffrn 1.422 _diffrn_ambient_temperature 120 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 .43876(4) .677475(15) .47852(10) .02199(14) Uani d . 1 . . S O1 .44420(14) .68264(4) .7440(3) .0298(4) Uani d . 1 . . O O2 .53146(12) .69058(4) .3276(3) .0273(4) Uani d . 1 . . O O3 .26251(14) .58376(5) .2702(3) .0360(4) Uani d . 1 . . O O4 .34781(14) .57133(5) -.0963(3) .0345(4) Uani d . 1 . . O H40 .290(2) .5532(9) -.110(6) .060(9) Uiso d . 1 . . H O5 .82527(14) .47725(4) .8337(3) .0304(4) Uani d . 1 . . O O6 .95282(12) .45492(4) .5520(3) .0294(4) Uani d . 1 . . O O7 .09305(15) .68765(6) .8123(4) .0580(6) Uani d . 1 . . O O8 .22750(15) .64804(5) .7149(3) .0424(5) Uani d . 1 . . O N1 .42408(17) .63207(5) .4233(3) .0230(4) Uani d . 1 . . N H1N .371(2) .6243(7) .501(5) .040(8) Uiso d . 1 . . H N2 .81842(16) .49541(5) .4267(4) .0269(5) Uani d . 1 . . N H2N .839(2) .4895(7) .276(5) .032(7) Uiso d . 1 . . H N3 .17488(17) .67823(6) .6835(4) .0363(5) Uani d . 1 . . N C1 .43581(19) .61725(6) .1663(4) .0220(5) Uani d . 1 . . C H1 .4274 .6394 .0475 .026 Uiso calc R 1 . . H C2 .3387(2) .58930(6) .1230(5) .0261(5) Uani d . 1 . . C C3 .55223(18) .59877(6) .1248(4) .0241(5) Uani d . 1 . . C H3A .5581 .5902 -.0514 .029 Uiso calc R 1 . . H H3B .6119 .6185 .1538 .029 Uiso calc R 1 . . H C4 .57374(19) .56441(6) .2952(4) .0275(5) Uani d . 1 . . C H4A .5652 .5729 .4710 .033 Uiso calc R 1 . . H H4B .5152 .5445 .2623 .033 Uiso calc R 1 . . H C5 .69042(19) .54635(6) .2627(4) .0256(5) Uani d . 1 . . C H5A .6970 .5352 .0927 .031 Uiso calc R 1 . . H H5B .7496 .5665 .2815 .031 Uiso calc R 1 . . H C6 .70880(18) .51500(7) .4550(5) .0290(6) Uani d . 1 . . C H6A .7045 .5265 .6242 .035 Uiso calc R 1 . . H H6B .6470 .4957 .4404 .035 Uiso calc R 1 . . H C7 .86202(18) .47584(6) .6171(5) .0254(5) Uani d . 1 . . C C8 .31738(19) .70416(6) .3731(4) .0249(5) Uani d . 1 . . C C9 .20813(18) .70432(7) .4782(5) .0295(5) Uani d . 1 . . C C10 .1252(2) .72941(8) .3929(6) .0447(7) Uani d . 1 . . C H10 .0516 .7291 .4659 .054 Uiso calc R 1 . . H C11 .1496(3) .75489(8) .2017(6) .0537(8) Uani d . 1 . . C H11 .0929 .7723 .1435 .064 Uiso calc R 1 . . H C12 .2561(3) .75510(8) .0954(5) .0492(7) Uani d . 1 . . C H12 .2725 .7723 -.0382 .059 Uiso calc R 1 . . H C13 .3390(2) .73034(6) .1824(4) .0341(6) Uani d . 1 . . C H13 .4127 .7312 .1100 .041 Uiso calc R 1 . . H C14 .9993(2) .43026(7) .7471(5) .0330(6) Uani d . 1 . . C H14A .9370 .4185 .8453 .040 Uiso calc R 1 . . H H14B 1.0474 .4457 .8618 .040 Uiso calc R 1 . . H C15 1.06902(18) .39928(6) .6233(4) .0256(5) Uani d . 1 . . C C16 1.17252(19) .38867(6) .7264(4) .0281(5) Uani d . 1 . . C H16 1.2004 .4021 .8689 .034 Uiso calc R 1 . . H C17 1.2359(2) .35880(7) .6246(5) .0317(6) Uani d . 1 . . C H17 1.3061 .3515 .6988 .038 Uiso calc R 1 . . H C18 1.1968(2) .33967(7) .4152(5) .0350(6) Uani d . 1 . . C H18 1.2406 .3194 .3435 .042 Uiso calc R 1 . . H C19 1.0939(2) .34998(7) .3097(4) .0340(6) Uani d . 1 . . C H19 1.0668 .3366 .1665 .041 Uiso calc R 1 . . H C20 1.03010(18) .37977(7) .4121(4) .0293(6) Uani d . 1 . . C H20 .9597 .3869 .3380 .035 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 .0248(3) .0211(3) .0201(3) .0001(2) -.0005(2) .0015(2) O1 .0403(9) .0300(9) .0193(8) -.0023(8) -.0030(8) -.0006(7) O2 .0258(8) .0265(8) .0296(9) -.0019(7) .0020(7) .0024(7) O3 .0341(9) .0370(10) .0368(10) -.0086(8) .0043(9) -.0038(8) O4 .0327(9) .0404(10) .0303(10) -.0036(8) -.0036(8) -.0103(8) O5 .0320(9) .0307(9) .0285(10) .0056(7) .0067(8) .0034(7) O6 .0250(8) .0324(8) .0308(9) .0086(7) .0055(8) .0068(7) O7 .0385(11) .0708(14) .0648(14) -.0056(10) .0281(10) -.0226(11) O8 .0453(11) .0405(11) .0414(11) -.0045(9) .0156(9) .0007(9) N1 .0261(10) .0238(10) .0191(10) .0010(9) .0029(9) .0030(8) N2 .0253(10) .0286(11) .0267(13) .0064(9) .0037(9) .0042(10) N3 .0274(11) .0430(13) .0386(13) -.0059(11) .0075(10) -.0188(11) C1 .0287(12) .0202(11) .0171(12) .0034(10) -.0002(10) .0018(9) C2 .0269(12) .0248(12) .0267(13) .0054(10) -.0044(11) .0000(11) C3 .0245(11) .0280(12) .0199(11) -.0005(10) .0031(11) -.0001(10) C4 .0276(12) .0282(12) .0267(12) .0039(10) .0006(11) .0025(10) C5 .0266(12) .0278(12) .0225(12) .0055(10) .0020(10) -.0011(11) C6 .0225(11) .0288(12) .0358(15) .0055(10) .0028(10) .0062(12) C7 .0211(11) .0202(12) .0349(15) -.0030(9) .0048(11) .0008(11) C8 .0319(13) .0226(11) .0204(12) .0041(10) -.0015(11) -.0056(10) C9 .0296(12) .0295(12) .0296(13) .0029(10) -.0013(11) -.0105(11) C10 .0293(14) .0488(16) .0560(19) .0134(13) -.0055(13) -.0257(16) C11 .063(2) .0445(17) .054(2) .0306(15) -.0231(16) -.0134(15) C12 .077(2) .0320(14) .0390(16) .0223(15) -.0072(15) .0022(12) C13 .0493(16) .0245(12) .0285(14) .0098(12) -.0005(12) -.0029(11) C14 .0351(13) .0346(14) .0293(14) .0118(11) .0010(11) .0052(12) C15 .0239(12) .0258(11) .0270(12) -.0011(10) .0039(11) .0055(10) C16 .0278(13) .0291(12) .0274(13) .0016(11) -.0027(11) -.0017(11) C17 .0282(12) .0345(13) .0323(13) .0088(11) -.0032(11) -.0030(12) C18 .0340(13) .0319(13) .0392(15) .0044(11) .0031(12) -.0075(12) C19 .0368(14) .0359(14) .0293(14) -.0055(11) -.0010(11) -.0054(11) C20 .0229(12) .0342(13) .0308(13) .0009(10) -.0022(11) .0060(11) 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 O2 . 1.4301(15) yes S1 O1 . 1.4323(15) yes S1 N1 . 1.6065(18) yes S1 C8 . 1.791(2) yes O3 C2 . 1.207(3) yes O4 C2 . 1.331(3) yes O4 H40 . .93(3) ? O5 C7 . 1.238(3) yes O6 C7 . 1.336(3) yes O6 C14 . 1.454(3) ? O7 N3 . 1.228(3) ? O8 N3 . 1.225(3) ? N1 C1 . 1.473(3) yes N1 H1N . .80(3) ? N2 C7 . 1.326(3) yes N2 C6 . 1.464(3) yes N2 H2N . .87(2) ? N3 C9 . 1.474(3) ? C1 C2 . 1.514(3) ? C1 C3 . 1.527(3) ? C1 H1 . 1.00 ? C3 C4 . 1.519(3) ? C3 H3A . .99 ? C3 H3B . .99 ? C4 C5 . 1.518(3) ? C4 H4A . .99 ? C4 H4B . .99 ? C5 C6 . 1.509(3) ? C5 H5A . .99 ? C5 H5B . .99 ? C6 H6A . .99 ? C6 H6B . .99 ? C8 C13 . 1.387(3) ? C8 C9 . 1.403(3) ? C9 C10 . 1.383(3) ? C10 C11 . 1.380(4) ? C10 H10 . .95 ? C11 C12 . 1.376(4) ? C11 H11 . .95 ? C12 C13 . 1.379(4) ? C12 H12 . .95 ? C13 H13 . .95 ? C14 C15 . 1.503(3) ? C14 H14A . .99 ? C14 H14B . .99 ? C15 C16 . 1.386(3) ? C15 C20 . 1.393(3) ? C16 C17 . 1.385(3) ? C16 H16 . .95 ? C17 C18 . 1.380(3) ? C17 H17 . .95 ? C18 C19 . 1.382(3) ? C18 H18 . .95 ? C19 C20 . 1.387(3) ? C19 H19 . .95 ? C20 H20 . .95 ? _cod_database_code 2200057