#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011358.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_2011358 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e420 _journal_page_last e420 _publ_section_title ; N-(6-Amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)- N-(\b-D-glucopyranosyl)acetamide ; loop_ _publ_author_name 'Low, John Nicolson' "Molina, Sebasti\'an" 'Nogueras, Manuel' "S\'anchez, Adolfo" 'Cobo, Justo' _chemical_formula_moiety 'C13 H20 N4 O8, 2H2 O1' _chemical_formula_sum 'C13 H24 N4 O10' _chemical_formula_iupac 'C13 H20 N4 O8, 2H2 O1' _chemical_formula_weight 396.36 _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 7.09110(10) _cell_length_b 12.2566(2) _cell_length_c 20.5272(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1784.08(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.476 _diffrn_ambient_temperature 150(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 N1 .2557(3) .83857(13) .36395(8) .0211(3) Uani d . 1 . . N C2 .4044(3) .83439(15) .40642(9) .0216(4) Uani d . 1 . . C O2 .4258(3) .90595(13) .44752(7) .0304(4) Uani d . 1 . . O N3 .5212(3) .74556(13) .40075(8) .0223(4) Uani d . 1 . . N C31 .6717(4) .7303(2) .44874(11) .0369(6) Uani d . 1 . . C C4 .5047(3) .66756(15) .35094(9) .0190(4) Uani d . 1 . . C O4 .6188(2) .59105(12) .34947(7) .0258(3) Uani d . 1 . . O C5 .3556(3) .68341(14) .30588(8) .0169(3) Uani d . 1 . . C N5 .3328(2) .60508(12) .25488(7) .0155(3) Uani d . 1 . . N C51 .2248(3) .51423(15) .26416(9) .0175(4) Uani d . 1 . . C O51 .2130(2) .44259(11) .22191(7) .0234(3) Uani d . 1 . . O C52 .1187(3) .50595(16) .32728(9) .0226(4) Uani d . 1 . . C C6 .2296(3) .76787(14) .31287(9) .0179(4) Uani d . 1 . . C N6 .0784(3) .78246(14) .27545(8) .0232(4) Uani d . 1 . . N C1' .4273(3) .62427(14) .19300(9) .0161(3) Uani d . 1 . . C O1' .3373(2) .71746(11) .16572(6) .0175(3) Uani d . 1 . . O C2' .6390(3) .64300(15) .20138(9) .0170(4) Uani d . 1 . . C O2' .9189(2) .69698(12) .14294(7) .0204(3) Uani d . 1 . . O C3' .7228(3) .67343(15) .13599(9) .0172(4) Uani d . 1 . . C O3' .7273(2) .54648(11) .22410(7) .0230(3) Uani d . 1 . . O C4' .6213(3) .77240(15) .10866(8) .0173(4) Uani d . 1 . . C O4' .6982(2) .80319(13) .04755(7) .0248(3) Uani d . 1 . . O C5' .4104(3) .74893(15) .10338(8) .0163(3) Uani d . 1 . . C C51' .3006(3) .84889(16) .08171(9) .0201(4) Uani d . 1 . . C O5' .1210(2) .82418(13) .05444(7) .0249(3) Uani d . 1 . . O O6 .0444(2) .49349(12) .10685(7) .0260(3) Uani d . 1 . . O O7 .7411(3) .01448(14) .00626(8) .0348(4) Uani d . 1 . . O H1 .1710 .8901 .3698 .025 Uiso calc R 1 . . H H31A .7893 .7614 .4319 .055 Uiso calc R 1 . . H H31B .6892 .6522 .4570 .055 Uiso calc R 1 . . H H31C .6373 .7671 .4894 .055 Uiso calc R 1 . . H H52A .0596 .4339 .3305 .034 Uiso calc R 1 . . H H52B .0210 .5625 .3288 .034 Uiso calc R 1 . . H H52C .2061 .5161 .3638 .034 Uiso calc R 1 . . H H6A -.0007 .8360 .2839 .028 Uiso calc R 1 . . H H6B .0574 .7386 .2423 .028 Uiso calc R 1 . . H H1' .4066 .5601 .1638 .019 Uiso calc R 1 . . H H2' .6607 .7035 .2332 .020 Uiso calc R 1 . . H H2'A .9821 .6408 .1344 .087(14) Uiso calc R 1 . . H H3' .7071 .6108 .1052 .021 Uiso calc R 1 . . H H3'A .7089 .5400 .2643 .028 Uiso calc R 1 . . H H4' .6391 .8344 .1397 .021 Uiso calc R 1 . . H H4'A .6630 .7588 .0189 .030 Uiso calc R 1 . . H H5' .3895 .6884 .0715 .020 Uiso calc R 1 . . H H51A .2826 .8976 .1197 .024 Uiso calc R 1 . . H H51B .3761 .8890 .0490 .024 Uiso calc R 1 . . H H5'A .0547 .7919 .0823 .030 Uiso calc R 1 . . H H6WA .1209 .4725 .1422 .031 Uiso d . 1 . . H H6WB .1136 .4923 .0638 .031 Uiso d . 1 . . H H7A .8597 .0219 -.0069 .042 Uiso d . 1 . . H H7B .7594 -.0420 .0235 .042 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 N1 .0232(8) .0193(7) .0209(7) .0039(7) -.0006(7) -.0039(6) C2 .0244(9) .0197(8) .0208(8) -.0019(8) .0010(8) -.0008(7) O2 .0352(9) .0271(7) .0289(7) .0002(7) -.0051(7) -.0111(6) N3 .0252(9) .0214(8) .0203(7) .0020(7) -.0047(7) -.0025(6) C31 .0389(13) .0378(12) .0341(11) .0092(11) -.0177(11) -.0049(10) C4 .0208(9) .0186(8) .0176(8) .0011(7) .0006(7) .0012(7) O4 .0284(8) .0253(7) .0238(6) .0098(6) -.0036(6) .0007(6) C5 .0187(9) .0159(8) .0160(7) .0005(7) .0001(7) -.0002(6) N5 .0164(7) .0139(6) .0162(6) -.0010(6) .0011(6) -.0003(5) C51 .0159(8) .0185(8) .0181(7) -.0009(7) -.0013(7) .0044(7) O51 .0279(8) .0192(6) .0230(6) -.0077(6) .0009(6) -.0009(5) C52 .0224(9) .0229(9) .0224(8) -.0015(8) .0038(8) .0038(7) C6 .0191(9) .0177(8) .0170(7) .0006(7) .0018(7) .0007(7) N6 .0227(8) .0225(8) .0243(8) .0078(7) -.0038(7) -.0061(6) C1' .0157(8) .0156(8) .0169(8) .0003(7) .0013(7) .0008(6) O1' .0152(6) .0200(6) .0171(5) .0022(5) .0019(5) .0042(5) C2' .0148(8) .0167(8) .0194(8) .0017(7) -.0013(7) .0003(7) O2' .0124(6) .0232(7) .0257(6) -.0001(5) .0012(6) .0003(6) C3' .0142(8) .0185(8) .0188(7) -.0016(7) .0004(7) -.0010(7) O3' .0227(7) .0229(7) .0233(6) .0072(6) .0026(6) .0061(5) C4' .0167(9) .0192(8) .0160(7) -.0024(7) .0022(7) .0007(6) O4' .0208(7) .0328(8) .0207(6) -.0043(6) .0042(6) .0066(6) C5' .0162(8) .0179(8) .0149(7) -.0019(7) .0008(7) .0010(6) C51' .0170(9) .0193(8) .0240(8) -.0010(7) -.0009(8) .0040(7) O5' .0163(7) .0283(7) .0301(7) -.0013(6) -.0031(6) .0064(6) O6 .0236(7) .0284(7) .0261(6) .0002(6) .0010(6) .0010(6) O7 .0333(9) .0391(9) .0319(8) -.0070(8) -.0033(7) .0075(7) 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 N1 C2 . 1.369(3) no N1 C6 . 1.373(2) no N1 H1 . .8800 no C2 O2 . 1.226(2) no C2 N3 . 1.373(3) no N3 C4 . 1.405(2) no N3 C31 . 1.464(3) no C31 H31A . .9800 no C31 H31B . .9800 no C31 H31C . .9800 no C4 O4 . 1.239(2) no C4 C5 . 1.418(3) no C5 C6 . 1.375(2) no C5 N5 . 1.430(2) no N5 C51 . 1.365(2) no N5 C1' . 1.455(2) no C51 O51 . 1.237(2) no C51 C52 . 1.502(3) no C52 H52A . .9800 no C52 H52B . .9800 no C52 H52C . .9800 no C6 N6 . 1.331(3) no N6 H6A . .8800 no N6 H6B . .8800 no C1' O1' . 1.423(2) no C1' C2' . 1.528(3) no C1' H1' . 1.0000 no O1' C5' . 1.434(2) no C2' O3' . 1.417(2) no C2' C3' . 1.515(3) no C2' H2' . 1.0000 no O2' C3' . 1.428(2) no O2' H2'A . .8400 no C3' C4' . 1.518(3) no C3' H3' . 1.0000 no O3' H3'A . .8400 no C4' O4' . 1.419(2) no C4' C5' . 1.527(3) no C4' H4' . 1.0000 no O4' H4'A . .8400 no C5' C51' . 1.518(3) no C5' H5' . 1.0000 no C51' O5' . 1.423(2) no C51' H51A . .9900 no C51' H51B . .9900 no O5' H5'A . .8400 no O6 H6WA . .9419 no O6 H6WB . 1.0109 no O7 H7A . .8882 no O7 H7B . .7883 no _cod_database_code 2011358