#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200283.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_2200283 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o519 _journal_page_last o520 _publ_section_title ; Isopropyl 6,7-dideoxy-1,2:3,4-di-O-isopropylidene-7-{[(S)-1-phenylethyl]amino}- L-glycero-\a-D-galacto-octopyranuronate ; loop_ _publ_author_name "Coutrot, Fr\'ed\'eric" 'Grison, Claude' 'Coutrot, Philippe' 'Toupet, Loic' _chemical_formula_moiety 'C25 H37 N O7' _chemical_formula_sum 'C25 H37 N O7' _chemical_formula_iupac 'C25 H37 N O7' _chemical_formula_weight 463.56 _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+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 9.8090(10) _cell_length_b 13.978(5) _cell_length_c 18.730(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2568.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.199 _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 O3 .3963(3) .56128(17) .75039(14) .0506(7) Uani d . 1 . . O O2 .2081(3) .7045(2) .62422(14) .0545(8) Uani d . 1 . . O O1 .3994(3) .7844(2) .59216(14) .0593(8) Uani d . 1 . . O O5 .4877(2) .75561(17) .70501(13) .0436(7) Uani d . 1 . . O O4 .3501(3) .66468(18) .84102(14) .0538(8) Uani d . 1 . . O O6 .4704(3) 1.00844(19) .93660(14) .0556(8) Uani d . 1 . . O O7 .4347(3) .85621(19) .96623(14) .0575(8) Uani d . 1 . . O N1 .2996(3) .9873(2) .81541(15) .0407(8) Uani d . 1 A . N H1A .3730 1.0232 .8022 .049 Uiso d . 1 . . H C1 .4422(4) .7134(3) .64094(19) .0440(9) Uani d . 1 . . C H1 .5170 .6767 .6197 .053 Uiso calc R 1 . . H C2 .3190(4) .6488(3) .6495(2) .0422(9) Uani d . 1 . . C H2 .3295 .5910 .6203 .051 Uiso calc R 1 . . H C3 .2897(4) .6222(3) .7260(2) .0422(9) Uani d . 1 . . C H3 .2018 .5892 .7293 .051 Uiso calc R 1 . . H C4 .2939(4) .7061(2) .77812(19) .0410(9) Uani d . 1 . . C H4 .2009 .7281 .7878 .049 Uiso calc R 1 . . H C5 .3796(3) .7900(2) .75029(19) .0366(8) Uani d . 1 . . C H5 .3208 .8327 .7224 .044 Uiso calc R 1 . . H C6 .4485(4) .8475(3) .80820(19) .0383(9) Uani d . 1 . . C H6A .5131 .8911 .7863 .046 Uiso calc R 1 . . H H6B .4995 .8043 .8387 .046 Uiso calc R 1 . . H C7 .3495(4) .9049(2) .85413(19) .0357(9) Uani d . 1 . . C H7 .2718 .8639 .8661 .043 Uiso calc R 1 . . H C8 .4237(4) .9319(3) .9238(2) .0376(9) Uani d . 1 . . C C9 .5229(5) .8628(3) 1.0287(2) .0567(12) Uani d . 1 . . C H9 .5839 .9179 1.0237 .068 Uiso calc R 1 . . H C10 .6047(5) .7726(4) 1.0303(3) .0841(16) Uani d . 1 . . C H10A .6586 .7681 .9876 .101 Uiso calc R 1 . . H H10B .5445 .7186 1.0331 .101 Uiso calc R 1 . . H H10C .6637 .7731 1.0712 .101 Uiso calc R 1 . . H C11 .4348(6) .8756(4) 1.0933(2) .0915(18) Uani d . 1 . . C H11A .3858 .9348 1.0896 .110 Uiso calc R 1 . . H H11B .4909 .8767 1.1353 .110 Uiso calc R 1 . . H H11C .3713 .8235 1.0965 .110 Uiso calc R 1 . . H C12 .2631(5) .7642(3) .5694(2) .0607(12) Uani d . 1 . . C C13 .1834(6) .8552(4) .5671(3) .0960(18) Uani d . 1 . . C H13A .2190 .8958 .5302 .115 Uiso calc R 1 . . H H13B .1905 .8872 .6123 .115 Uiso calc R 1 . . H H13C .0894 .8411 .5573 .115 Uiso calc R 1 . . H C14 .2652(6) .7127(4) .4982(2) .0863(18) Uani d . 1 . . C H14A .3023 .7542 .4624 .104 Uiso calc R 1 . . H H14B .1739 .6949 .4853 .104 Uiso calc R 1 . . H H14C .3205 .6562 .5020 .104 Uiso calc R 1 . . H C15 .4041(5) .5718(3) .8259(2) .0541(11) Uani d . 1 . . C C16 .5500(5) .5676(4) .8482(3) .0891(18) Uani d . 1 . . C H16A .5862 .5053 .8378 .107 Uiso calc R 1 . . H H16B .5566 .5797 .8985 .107 Uiso calc R 1 . . H H16C .6010 .6151 .8226 .107 Uiso calc R 1 . . H C17 .3160(7) .4977(3) .8622(3) .0886(18) Uani d . 1 . . C H17A .3518 .4351 .8527 .106 Uiso calc R 1 . . H H17B .2246 .5020 .8442 .106 Uiso calc R 1 . . H H17C .3157 .5090 .9127 .106 Uiso calc R 1 . . H C18 .1842(4) 1.0374(3) .8483(2) .0466(10) Uani d D 1 . . C H18 .2082 1.0513 .8991 .056 Uiso d . 1 . . H C19 .1654(5) 1.1331(3) .8106(3) .0654(13) Uani d . 1 A . C H19A .2486 1.1688 .8117 .079 Uiso d . 1 . . H H19B .0936 1.1682 .8321 .079 Uiso d . 1 . . H H19C .1424 1.1200 .7609 .079 Uiso d . 1 . . H C20A .0615(5) .9842(4) .8559(3) .039(2) Uiso d PG .547(10) A 1 C C21A -.0217(6) .9906(4) .9158(3) .060(2) Uiso d PG .547(10) A 1 C H21A .0049 1.0279 .9545 .072 Uiso calc PR .547(10) A 1 H C22A -.1446(5) .9412(5) .9179(3) .075(3) Uiso d PG .547(10) A 1 C H22A -.2003 .9455 .9580 .090 Uiso calc PR .547(10) A 1 H C23A -.1844(5) .8855(4) .8601(4) .057(3) Uiso d PG .547(10) A 1 C H23A -.2667 .8525 .8615 .068 Uiso calc PR .547(10) A 1 H C24A -.1013(6) .8791(4) .8002(3) .076(3) Uiso d PG .547(10) A 1 C H24A -.1279 .8418 .7615 .091 Uiso calc PR .547(10) A 1 H C25A .0217(5) .9285(4) .7981(3) .051(2) Uiso d PG .547(10) A 1 C H25A .0774 .9242 .7580 .061 Uiso calc PR .547(10) A 1 H C20B .0560(7) .9738(5) .8325(4) .043(3) Uiso d PGD .453(10) A 2 C C21B -.0427(8) .9658(6) .8855(4) .075(4) Uiso d PG .453(10) A 2 C H21B -.0311 .9972 .9288 .090 Uiso calc PR .453(10) A 2 H C22B -.1586(7) .9109(7) .8736(5) .101(5) Uiso d PG .453(10) A 2 C H22B -.2246 .9056 .9090 .122 Uiso calc PR .453(10) A 2 H C23B -.1759(6) .8639(6) .8088(5) .077(4) Uiso d PG .453(10) A 2 C H23B -.2535 .8272 .8009 .092 Uiso calc PR .453(10) A 2 H C24B -.0772(7) .8719(5) .7559(4) .079(4) Uiso d PG .453(10) A 2 C H24B -.0888 .8405 .7125 .095 Uiso calc PR .453(10) A 2 H C25B .0387(7) .9269(6) .7677(4) .061(3) Uiso d PG .453(10) A 2 C H25B .1047 .9322 .7323 .074 Uiso calc PR .453(10) A 2 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 O3 .0707(18) .0391(14) .0421(14) .0119(15) .0010(15) -.0011(13) O2 .0522(17) .0550(17) .0564(17) .0035(16) -.0109(15) .0020(15) O1 .076(2) .0549(17) .0474(16) -.0045(17) -.0040(16) .0128(15) O5 .0397(14) .0481(15) .0430(14) .0020(13) .0047(12) -.0072(13) O4 .082(2) .0391(15) .0406(15) .0064(16) .0037(16) .0004(13) O6 .080(2) .0411(16) .0459(16) -.0110(16) -.0114(16) .0032(14) O7 .077(2) .0450(16) .0502(16) -.0168(17) -.0223(16) .0165(14) N1 .0435(18) .0403(17) .0384(16) .0087(16) -.0028(16) -.0018(15) C1 .051(2) .043(2) .038(2) .006(2) .0035(19) -.006(2) C2 .044(2) .038(2) .045(2) -.001(2) -.004(2) -.0060(19) C3 .042(2) .033(2) .051(2) -.0023(18) .002(2) -.0036(18) C4 .043(2) .0348(19) .045(2) .0041(19) .0023(19) -.0044(18) C5 .0356(19) .0309(18) .043(2) .0039(17) -.0001(18) .0013(19) C6 .0357(19) .0336(19) .046(2) .0027(18) .0005(18) -.0027(18) C7 .036(2) .0304(18) .041(2) -.0030(17) -.0011(18) .0013(17) C8 .038(2) .033(2) .042(2) -.0007(19) .0025(18) .0057(19) C9 .069(3) .055(3) .046(2) -.006(3) -.021(2) .008(2) C10 .087(4) .093(4) .072(3) .024(3) -.018(3) .005(3) C11 .124(5) .091(4) .060(3) .015(4) -.006(3) -.003(3) C12 .079(3) .054(3) .049(3) .008(3) -.011(2) .002(2) C13 .120(5) .080(4) .087(4) .033(4) -.022(4) .011(3) C14 .115(5) .096(4) .048(2) .001(4) -.012(3) -.004(3) C15 .074(3) .046(2) .042(2) .015(2) .007(2) .002(2) C16 .088(4) .121(5) .058(3) .037(4) -.018(3) -.014(3) C17 .143(5) .051(3) .071(3) .000(4) .032(4) .012(3) C18 .047(2) .045(2) .048(2) .008(2) .001(2) .002(2) C19 .062(3) .047(3) .088(3) .009(2) -.013(3) .004(3) 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 O3 C3 . 1.423(4) no O3 C15 . 1.423(5) no O2 C2 . 1.419(4) no O2 C12 . 1.428(5) no O1 C1 . 1.412(5) no O1 C12 . 1.431(5) no O5 C1 . 1.410(4) no O5 C5 . 1.440(4) no O4 C4 . 1.424(4) no O4 C15 . 1.431(5) no O6 C8 . 1.189(4) no O7 C8 . 1.328(4) no O7 C9 . 1.458(4) no N1 C7 . 1.446(4) no N1 C18 . 1.466(5) no C1 C2 . 1.518(5) no C2 C3 . 1.507(5) no C3 C4 . 1.528(5) no C4 C5 . 1.534(5) no C5 C6 . 1.509(5) no C6 C7 . 1.526(5) no C7 C8 . 1.540(5) no C9 C10 . 1.496(6) no C9 C11 . 1.498(6) no C12 C13 . 1.495(6) no C12 C14 . 1.515(6) no C15 C16 . 1.492(7) no C15 C17 . 1.510(6) no C18 C20A . 1.422(5) no C18 C19 . 1.525(5) no C18 C20B . 1.568(7) no C20A C21A . 1.390 no C20A C25A . 1.390 no C21A C22A . 1.390 no C22A C23A . 1.390 no C23A C24A . 1.390 no C24A C25A . 1.390 no C20B C21B . 1.390 no C20B C25B . 1.390 no C21B C22B . 1.390 no C22B C23B . 1.390 no C23B C24B . 1.390 no C24B C25B . 1.390 no