#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011759.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_2011759 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 222 _journal_page_last 224 _publ_section_title ; A unique axially tri-acetylated xylopyranose structure, methyl 6-methoxy-2-methyl-1,3-dioxo-4-[(2,3,4-tri-O-acetyl-\b -D-xylopyranosyl) amino]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate ; _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 'Low, John Nicolson' 'Garcia, Celeste' 'Melguizo, Manuel' 'Cobo, Justo' 'Nogueras, Manuel' 'Sanchez, Adolfo' "L\o'pez, M. Dolores" 'Light, Mark E.' _chemical_formula_moiety 'C22 H25 N3 O12' _chemical_formula_sum 'C22 H25 N3 O12' _chemical_formula_weight 523.45 _chemical_melting_point 270 _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 30.594(6) _cell_length_b 10.285(2) _cell_length_c 7.4740(10) _cell_angle_alpha 90.00 _cell_angle_beta 91.07(3) _cell_angle_gamma 90.00 _cell_volume 2351.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.479 _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 C1 .0578(2) .1076(8) .1858(9) .0284(16) Uani d . 1 . . C O1 .09636(17) .1158(6) .1454(7) .0366(13) Uani d . 1 . . O N2 .0306(2) .2164(6) .2158(10) .0340(16) Uani d . 1 . . N C21 .0460(3) .3506(8) .2140(15) .049(2) Uani d . 1 . . C C3 -.0121(3) .1794(8) .2525(10) .0303(18) Uani d . 1 . . C O3 -.0416(2) .2536(6) .2796(9) .0432(15) Uani d . 1 . . O C4 .0414(2) -.1373(7) .1990(9) .0265(17) Uani d . 1 . . C N4 .0815(2) -.1803(6) .1565(8) .0282(15) Uani d . 1 . . N C3A .0308(2) -.0058(7) .2104(9) .0219(16) Uani d . 1 . . C N5 .01009(19) -.2281(6) .2283(8) .0244(13) Uani d . 1 . . N C6 -.0302(2) -.1892(8) .2616(9) .0275(17) Uani d . 1 . . C O6 -.06086(16) -.2820(5) .2887(7) .0283(12) Uani d . 1 . . O C61 -.04713(13) -.4137(3) .2950(4) .0319(18) Uani d . 1 . . C C7 -.04437(14) -.0593(3) .2727(7) .0289(18) Uani d . 1 . . C C71 -.09176(11) -.0283(3) .3025(5) .0292(18) Uani d . 1 . . C O71 -.09743(12) .0415(3) .4479(4) .0356(14) Uani d . 1 . . O C72 -.14325(11) .0777(3) .4784(6) .046(2) Uani d . 1 . . C O72 -.12016(19) -.0648(6) .2027(8) .0457(16) Uani d . 1 . . O C7A -.0116(2) .0343(7) .2491(9) .0222(15) Uani d . 1 . . C C1' .0929(2) -.3159(7) .1526(9) .0257(16) Uani d . 1 . . C C2' .1339(2) -.3360(7) .0402(10) .0260(17) Uani d . 1 . . C O2' .13422(16) -.4742(5) .0100(7) .0292(12) Uani d . 1 . . O C21' .1591(3) -.5189(9) -.1263(10) .0345(19) Uani d . 1 . . C O21' .18110(19) -.4452(6) -.2138(7) .0379(14) Uani d . 1 . . O C22' .1546(3) -.6604(9) -.1477(15) .050(2) Uani d . 1 . . C C3' .1763(2) -.2994(7) .1464(10) .0258(16) Uani d . 1 . . C O3' .17665(17) -.1566(5) .1448(7) .0329(13) Uani d . 1 . . O C31' .2116(3) -.0984(9) .0711(11) .0380(19) Uani d . 1 . . C O31' .2419(2) -.1581(6) .0122(11) .0568(19) Uani d . 1 . . O C32' .2081(3) .0454(9) .0775(14) .047(2) Uani d . 1 . . C C4' .1766(2) -.3396(7) .3397(10) .0279(17) Uani d . 1 . . C O4' .18377(17) -.4781(5) .3491(7) .0309(13) Uani d . 1 . . O C41' .2260(3) -.5157(9) .3775(11) .036(2) Uani d . 1 . . C O41' .2556(2) -.4404(7) .3852(11) .070(2) Uani d . 1 . . O C42' .2288(4) -.6576(10) .3994(15) .056(3) Uani d . 1 . . C C5' .1334(3) -.3146(9) .4250(10) .0341(19) Uani d . 1 . . C O5' .09722(16) -.3686(5) .3253(6) .0275(12) Uani d . 1 . . O H21A .0570 .3745 .3336 .073 Uiso calc R 1 . . H H21B .0218 .4084 .1793 .073 Uiso calc R 1 . . H H21C .0696 .3592 .1278 .073 Uiso calc R 1 . . H H4 .1016 -.1228 .1298 .034 Uiso calc R 1 . . H H61A -.0386 -.4417 .1752 .048 Uiso calc R 1 . . H H61B -.0712 -.4682 .3364 .048 Uiso calc R 1 . . H H61C -.0221 -.4222 .3778 .048 Uiso calc R 1 . . H H72A -.1577 .0974 .3635 .069 Uiso calc R 1 . . H H72B -.1442 .1545 .5558 .069 Uiso calc R 1 . . H H72C -.1583 .0054 .5361 .069 Uiso calc R 1 . . H H1' .0683 -.3629 .0907 .031 Uiso calc R 1 . . H H2' .1317 -.2872 -.0752 .031 Uiso calc R 1 . . H H22A .1275 -.6797 -.2147 .075 Uiso calc R 1 . . H H22B .1536 -.7015 -.0296 .075 Uiso calc R 1 . . H H22C .1796 -.6942 -.2131 .075 Uiso calc R 1 . . H H3' .2026 -.3343 .0852 .031 Uiso calc R 1 . . H H32A .2133 .0813 -.0417 .071 Uiso calc R 1 . . H H32B .2299 .0799 .1627 .071 Uiso calc R 1 . . H H32C .1787 .0700 .1157 .071 Uiso calc R 1 . . H H4' .2004 -.2927 .4069 .033 Uiso calc R 1 . . H H42A .2574 -.6881 .3600 .084 Uiso calc R 1 . . H H42B .2057 -.6992 .3271 .084 Uiso calc R 1 . . H H42C .2251 -.6800 .5256 .084 Uiso calc R 1 . . H H5'A .1339 -.3522 .5470 .041 Uiso calc R 1 . . H H5'B .1291 -.2195 .4366 .041 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 .020(4) .026(4) .039(4) .001(3) .003(3) .002(3) O1 .020(3) .035(3) .055(3) -.004(2) .005(2) .004(3) N2 .025(4) .017(4) .060(4) .000(3) .004(3) .003(3) C21 .029(5) .016(4) .101(7) -.003(4) .014(5) -.003(4) C3 .025(4) .023(4) .043(5) .002(3) .009(3) .005(3) O3 .029(3) .028(3) .074(4) .009(3) .012(3) -.004(3) C4 .022(4) .025(4) .032(4) .001(3) -.001(3) .003(3) N4 .015(3) .025(4) .045(4) .003(3) .009(3) .001(3) C3A .012(4) .020(4) .034(4) .004(3) .003(3) -.001(3) N5 .011(3) .025(3) .037(3) .007(3) .003(2) .000(2) C6 .014(4) .040(5) .029(4) .002(3) .006(3) -.002(3) O6 .019(3) .020(3) .046(3) .003(2) .003(2) .003(2) C61 .022(4) .021(4) .053(5) .004(3) -.001(3) -.005(3) C7 .020(4) .039(5) .028(4) .007(3) .002(3) -.002(3) C71 .022(4) .028(4) .037(4) .005(3) .006(3) .004(3) O71 .020(3) .048(4) .040(3) .010(3) .004(2) -.007(3) C72 .040(5) .045(6) .052(5) .022(5) .014(4) .003(4) O72 .022(3) .049(4) .066(4) .002(3) -.005(3) -.017(3) C7A .015(4) .021(4) .030(4) .004(3) -.001(3) .003(3) C1' .021(4) .025(4) .032(4) .000(3) .005(3) -.002(3) C2' .021(4) .019(4) .038(4) .003(3) .002(3) -.004(3) O2' .025(3) .020(3) .043(3) -.002(2) .006(2) -.005(2) C21' .022(4) .042(5) .039(4) -.005(4) .001(3) -.002(4) O21' .035(3) .040(3) .039(3) .010(3) .009(2) .001(2) C22' .037(5) .027(5) .087(7) .004(4) .009(5) -.017(5) C3' .014(4) .018(4) .045(4) .000(3) -.003(3) .000(3) O3' .023(3) .018(3) .059(3) -.003(2) .011(2) -.003(2) C31' .029(5) .031(5) .055(5) -.002(4) .010(4) .008(4) O31' .037(4) .027(4) .108(5) -.005(3) .038(4) -.005(3) C32' .032(5) .035(5) .075(6) -.005(4) .012(4) -.004(4) C4' .015(4) .025(4) .043(4) .000(3) -.005(3) -.006(3) O4' .025(3) .019(3) .048(3) .004(2) -.003(2) -.001(2) C41' .023(5) .041(5) .046(5) .013(4) -.001(3) -.001(4) O41' .028(4) .055(5) .125(6) .008(3) -.008(4) -.012(4) C42' .052(7) .032(5) .084(7) .019(5) .000(5) .009(5) C5' .029(5) .042(5) .031(4) .008(4) -.005(3) -.006(3) O5' .017(3) .027(3) .039(3) -.006(2) .004(2) .003(2) 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 O1 . 1.226(9) no C1 N2 . 1.415(10) no C1 C3A . 1.443(11) no N2 C3 . 1.393(10) no N2 C21 . 1.459(11) no C21 H21A . .9800 no C21 H21B . .9800 no C21 H21C . .9800 no C3 O3 . 1.203(10) no C3 C7A . 1.492(11) no C4 N4 . 1.349(9) yes C4 N5 . 1.357(10) no C4 C3A . 1.393(11) no N4 C1' . 1.438(10) no N4 H4 . .8800 no C3A C7A . 1.396(10) no N5 C6 . 1.323(9) no C6 O6 . 1.357(9) no C6 C7 . 1.408(9) no O6 C61 . 1.419(6) no C61 H61A . .9800 no C61 H61B . .9800 no C61 H61C . .9800 no C7 C7A . 1.404(8) no C7 C71 . 1.505(2) no C71 O72 . 1.195(7) no C71 O71 . 1.3163(18) no O71 C72 . 1.4723(13) no C72 H72A . .9800 no C72 H72B . .9800 no C72 H72C . .9800 no C1' O5' . 1.403(9) no C1' C2' . 1.538(10) no C1' H1' . 1.0000 no C2' O2' . 1.439(9) no C2' C3' . 1.553(10) no C2' H2' . 1.0000 no O2' C21' . 1.364(9) no C21' O21' . 1.212(10) no C21' C22' . 1.470(13) no C22' H22A . .9800 no C22' H22B . .9800 no C22' H22C . .9800 no C3' O3' . 1.468(9) no C3' C4' . 1.503(11) no C3' H3' . 1.0000 no O3' C31' . 1.351(9) no C31' O31' . 1.203(10) no C31' C32' . 1.483(13) no C32' H32A . .9800 no C32' H32B . .9800 no C32' H32C . .9800 no C4' O4' . 1.443(9) no C4' C5' . 1.501(11) no C4' H4' . 1.0000 no O4' C41' . 1.362(9) no C41' O41' . 1.191(11) no C41' C42' . 1.471(13) no C42' H42A . .9800 no C42' H42B . .9800 no C42' H42C . .9800 no C5' O5' . 1.434(9) no C5' H5'A . .9900 no C5' H5'B . .9900 no _cod_database_code 2011759