#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012076.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_2012076 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 825 _journal_page_last 826 _publ_section_title ; \b-1-N-Acetamido-(4-O-\b-D-galactopyranosyl)-D-glucopyranose dihydrate ; loop_ _publ_author_name 'Lakshmanan, Thiruneelakantan' 'Sriram, Desikan' 'Loganathan, Duraikannu' _chemical_name_common 'lactosyl acetamide' _chemical_formula_moiety 'C14 H25 N O11, 2H2 O' _chemical_formula_sum 'C14 H29 N O13' _chemical_formula_iupac 'C14 H25 N O11, 2H2 O' _chemical_formula_weight 419.38 _chemical_melting_point '242\%C (dec.)' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 4.860(6) _cell_length_b 7.603(10) _cell_length_c 13.242(2) _cell_angle_alpha 85.470(10) _cell_angle_beta 84.06(2) _cell_angle_gamma 75.190(10) _cell_volume 469.8(9) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.482 _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 O12 .1888(4) 1.1234(2) .60493(14) .0373(4) Uani d . 1 . . O H12 .1219 1.1260 .5503 .056 Uiso calc R 1 . . H O13 .5483(4) .8945(2) .45750(13) .0376(4) Uani d . 1 . . O H13 .5303 .8512 .4045 .056 Uiso calc R 1 . . H O14 .4999(3) .5001(2) .49993(12) .0286(4) Uani d . 1 . . O O15 .4007(3) .6882(2) .74663(12) .0280(4) Uani d . 1 . . O O16 .8414(4) .3772(2) .72945(15) .0376(4) Uani d . 1 . . O H16 .9556 .3080 .6915 .056 Uiso calc R 1 . . H O17 -.2337(4) .9611(3) .86653(17) .0475(5) Uani d . 1 . . O O22 .8527(4) .1579(2) .44883(14) .0355(4) Uani d . 1 . . O H22 .7792 .0714 .4545 .053 Uiso calc R 1 . . H O23 .9578(4) .0949(2) .23720(15) .0352(4) Uani d . 1 . . O H23 .8076 .0717 .2270 .053 Uiso calc R 1 . . H O24 .4932(4) .3828(2) .18127(13) .0325(4) Uani d . 1 . . O H24 .4566 .4136 .1224 .049 Uiso calc R 1 . . H O25 .5519(3) .6114(2) .33784(13) .0297(4) Uani d . 1 . . O O26 .5246(4) .9281(2) .22159(18) .0459(5) Uani d . 1 . . O H26 .3542 .9782 .2314 .069 Uiso calc R 1 . . H N1 .2131(4) .9707(3) .80935(16) .0283(4) Uani d . 1 . . N H1 .3553 1.0149 .8171 .034 Uiso calc R 1 . . H C1 -.0124(5) 1.0039(3) .87794(19) .0303(5) Uani d . 1 . . C C2 .0176(7) 1.0977(5) .9694(2) .0500(8) Uani d . 1 . . C H2A .2046 1.1197 .9649 .075 Uiso calc PR .50 . . H H2B -.0083 1.0223 1.0294 .075 Uiso calc PR .50 . . H H2C -.1241 1.2117 .9727 .075 Uiso calc PR .50 . . H H2D -.1564 1.1161 1.0131 .075 Uiso calc PR .50 . . H H2E .0564 1.2135 .9486 .075 Uiso calc PR .50 . . H H2F .1723 1.0241 1.0053 .075 Uiso calc PR .50 . . H C11 .2283(5) .8644(3) .72323(17) .0252(5) Uani d . 1 . . C H11 .0361 .8556 .7122 .030 Uiso calc R 1 . . H C12 .3589(5) .9458(3) .62729(18) .0261(5) Uani d . 1 . . C H12A .5494 .9556 .6400 .031 Uiso calc R 1 . . H C13 .3908(5) .8220(3) .53948(18) .0267(5) Uani d . 1 . . C H13A .2006 .8270 .5191 .032 Uiso calc R 1 . . H C14 .5358(5) .6246(3) .57024(17) .0240(5) Uani d . 1 . . C H14 .7399 .6123 .5748 .029 Uiso calc R 1 . . H C15 .4023(5) .5638(3) .67138(18) .0257(5) Uani d . 1 . . C H15 .2046 .5626 .6633 .031 Uiso calc R 1 . . H C16 .5586(5) .3770(3) .71122(19) .0308(5) Uani d . 1 . . C H16A .4577 .3432 .7739 .037 Uiso calc R 1 . . H H16B .5643 .2879 .6620 .037 Uiso calc R 1 . . H C21 .6823(5) .4790(3) .41185(17) .0255(5) Uani d . 1 . . C H21 .8679 .4975 .4243 .031 Uiso calc R 1 . . H C22 .7188(5) .2884(3) .37536(18) .0248(5) Uani d . 1 . . C H22A .5310 .2695 .3664 .030 Uiso calc R 1 . . H C23 .8990(5) .2733(3) .27375(19) .0269(5) Uani d . 1 . . C H23A 1.0823 .2971 .2847 .032 Uiso calc R 1 . . H C24 .7566(5) .4191(3) .19753(17) .0261(5) Uani d . 1 . . C H24A .8781 .4128 .1334 .031 Uiso calc R 1 . . H C25 .7163(5) .6050(3) .24124(18) .0273(5) Uani d . 1 . . C H25 .9040 .6239 .2504 .033 Uiso calc R 1 . . H C26 .5575(6) .7605(3) .1752(2) .0351(6) Uani d . 1 . . C H26A .6624 .7636 .1089 .042 Uiso calc R 1 . . H H26B .3712 .7430 .1658 .042 Uiso calc R 1 . . H O1 .8563(5) .5730(3) .89680(18) .0480(5) Uani d D 1 . . O H111 .803(10) .681(5) .879(4) .079(7) Uiso d D 1 . . H H112 .852(10) .526(6) .839(3) .079(7) Uiso d D 1 . . H O2 .3447(7) .5179(7) .9965(2) .1106(16) Uani d D 1 . . O H211 .207(9) .533(7) .959(4) .079(7) Uiso d D 1 . . H H212 .449(10) .572(6) .961(3) .079(7) Uiso d 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 O12 .0510(11) .0211(8) .0357(9) .0040(7) -.0138(8) -.0071(7) O13 .0639(12) .0256(9) .0268(8) -.0191(8) .0016(8) -.0031(7) O14 .0364(9) .0248(8) .0269(8) -.0113(7) .0018(6) -.0083(6) O15 .0334(9) .0218(8) .0271(8) -.0018(6) -.0053(7) -.0037(6) O16 .0353(9) .0293(9) .0459(10) .0009(7) -.0099(8) -.0097(8) O17 .0294(9) .0588(13) .0570(12) -.0132(9) .0034(8) -.0208(10) O22 .0470(10) .0233(9) .0375(9) -.0064(7) -.0180(8) .0018(7) O23 .0360(9) .0196(8) .0486(10) -.0009(7) -.0042(8) -.0130(7) O24 .0362(9) .0337(9) .0312(9) -.0139(7) -.0082(7) .0000(7) O25 .0371(9) .0198(8) .0287(8) -.0008(7) .0001(7) -.0043(6) O26 .0398(11) .0190(8) .0786(15) -.0039(7) -.0078(10) -.0079(9) N1 .0275(9) .0273(10) .0317(10) -.0060(8) -.0054(8) -.0092(8) C1 .0296(13) .0267(12) .0324(12) -.0026(9) -.0020(10) -.0045(9) C2 .0557(19) .0562(18) .0409(15) -.0168(15) .0051(13) -.0220(14) C11 .0230(10) .0245(11) .0274(11) -.0023(8) -.0049(9) -.0065(9) C12 .0277(11) .0182(11) .0319(12) -.0013(9) -.0077(9) -.0050(9) C13 .0316(12) .0230(11) .0259(11) -.0073(9) -.0039(9) -.0012(9) C14 .0263(11) .0199(11) .0263(11) -.0057(8) -.0016(9) -.0056(9) C15 .0261(11) .0235(12) .0289(11) -.0076(9) -.0027(9) -.0044(9) C16 .0390(13) .0220(11) .0320(12) -.0083(10) -.0040(10) -.0018(9) C21 .0283(11) .0216(11) .0268(11) -.0060(9) -.0026(9) -.0034(9) C22 .0283(11) .0183(11) .0284(11) -.0047(9) -.0080(9) -.0018(8) C23 .0258(11) .0187(11) .0362(12) -.0027(9) -.0037(9) -.0096(9) C24 .0282(11) .0229(11) .0275(12) -.0072(9) .0009(9) -.0035(9) C25 .0308(12) .0218(11) .0297(12) -.0081(9) .0000(9) -.0028(9) C26 .0431(14) .0239(12) .0370(13) -.0070(10) -.0007(11) -.0014(10) O1 .0493(12) .0513(13) .0468(12) -.0157(10) -.0135(10) -.0002(10) O2 .0738(19) .224(5) .0530(16) -.081(3) -.0322(14) .056(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 O12 C12 . 1.418(3) ? O12 H12 . .8200 ? O13 C13 . 1.421(3) ? O13 H13 . .8200 ? O14 C21 . 1.384(3) y O14 C14 . 1.432(3) y O15 C11 . 1.417(3) y O15 C15 . 1.425(3) ? O16 C16 . 1.421(3) ? O16 H16 . .8200 ? O17 C1 . 1.227(4) ? O22 C22 . 1.415(3) ? O22 H22 . .8200 ? O23 C23 . 1.425(3) ? O23 H23 . .8200 ? O24 C24 . 1.417(3) ? O24 H24 . .8200 ? O25 C21 . 1.422(3) y O25 C25 . 1.434(3) ? O26 C26 . 1.423(3) ? O26 H26 . .8200 ? N1 C1 . 1.334(3) y N1 C11 . 1.434(3) y N1 H1 . .8600 ? C1 C2 . 1.491(4) ? C2 H2A . .9600 ? C2 H2B . .9600 ? C2 H2C . .9600 ? C2 H2D . .9600 ? C2 H2E . .9600 ? C2 H2F . .9600 ? C11 C12 . 1.520(3) ? C11 H11 . .9800 ? C12 C13 . 1.524(3) ? C12 H12A . .9800 ? C13 C14 . 1.529(4) ? C13 H13A . .9800 ? C14 C15 . 1.518(3) ? C14 H14 . .9800 ? C15 C16 . 1.512(4) y C15 H15 . .9800 ? C16 H16A . .9700 ? C16 H16B . .9700 ? C21 C22 . 1.525(3) ? C21 H21 . .9800 ? C22 C23 . 1.523(3) ? C22 H22A . .9800 ? C23 C24 . 1.517(3) ? C23 H23A . .9800 ? C24 C25 . 1.528(3) ? C24 H24A . .9800 ? C25 C26 . 1.506(4) y C25 H25 . .9800 ? C26 H26A . .9700 ? C26 H26B . .9700 ? O1 H111 . .82(4) ? O1 H112 . .88(4) ? O2 H211 . .85(4) ? O2 H212 . .82(4) ? _cod_database_code 2012076