#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011960.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_2011960 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 649 _journal_page_last 650 _publ_section_title ; N-(2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-\a-D-galactopyranosyloxy)succinimide ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Renaudet, Olivier' 'Dumy, Pascal' 'Philouze, Christian' "Averbuch-Pouchot, Marie-Th\'er\`ese" _chemical_formula_moiety 'C18 H24 N2 O11' _chemical_formula_sum 'C18 H24 N2 O11' _chemical_formula_weight 444.39 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' _cell_length_a 10.556(4) _cell_length_b 9.1910(10) _cell_length_c 12.536(6) _cell_angle_alpha 90 _cell_angle_beta 114.28(5) _cell_angle_gamma 90 _cell_volume 1108.6(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.331 _diffrn_ambient_temperature 293 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O1 -.28040(10) -.5525 -.98523(9) .0574(3) Uani d ? . 1.000 O3 .12460(10) -.60800(10) -.72175(9) .0529(3) Uani d ? . 1.000 O4 .02090(10) -.36350(10) -.65250(9) .0560(3) Uani d ? . 1.000 O5 -.23420(10) -.35640(10) -.85519(8) .0510(3) Uani d ? . 1.000 O6 -.40310(10) -.3098(2) -.73150(10) .0692(4) Uani d ? . 1.000 O7 -.5199(2) -.5766(3) -.9433(2) .1307(7) Uani d ? . 1.000 O8 -.3494(2) -.4554(3) -1.20950(10) .1364(7) Uani d ? . 1.000 O9 .0420(2) -.35470(10) -1.03890(10) .0851(4) Uani d ? . 1.000 O10 .08220(10) -.7987(2) -.63000(10) .0754(4) Uani d ? . 1.000 O11 .1505(2) -.4715(2) -.48170(10) .0993(5) Uani d ? . 1.000 O12 -.4488(2) -.5150(2) -.6609(2) .1043(5) Uani d ? . 1.000 N1 -.4113(2) -.5083(2) -1.05980(10) .0722(4) Uani d ? . 1.000 N2 -.01500(10) -.55640(10) -.97040(10) .0490(3) Uani d ? . 1.000 C1 -.1936(2) -.4268(2) -.93450(10) .0487(4) Uani d ? . 1.000 C2 -.0467(2) -.4825(2) -.88260(10) .0453(4) Uani d ? . 1.000 C3 -.0214(2) -.5760(2) -.77600(10) .0458(4) Uani d ? . 1.000 C4 -.0653(2) -.4917(2) -.69200(10) .0479(4) Uani d ? . 1.000 C5 -.2139(2) -.4398(2) -.75220(10) .0502(4) Uani d ? . 1.000 C6 -.2567(2) -.3432(2) -.67660(10) .0613(5) Uani d ? . 1.000 C7 -.5232(2) -.5258(3) -1.0315(2) .1035(8) Uani d ? . 1.000 C8 -.6434(3) -.4686(4) -1.1371(3) .1560(10) Uani d ? . 1.000 C9 -.5863(4) -.4200(4) -1.2241(3) .1640(10) Uani d ? . 1.000 C10 -.4367(3) -.4611(3) -1.1721(2) .1064(7) Uani d ? . 1.000 C11 .0160(2) -.4850(2) -1.04800(10) .0563(4) Uani d ? . 1.000 C12 .0113(3) -.5700(2) -1.1514(2) .0858(6) Uani d ? . 1.000 C13 .1639(2) -.7240(2) -.64770(10) .0578(4) Uani d ? . 1.000 C14 .3160(2) -.7380(3) -.5940(2) .0814(6) Uani d ? . 1.000 C15 .1261(2) -.3677(3) -.5452(2) .0722(5) Uani d ? . 1.000 C16 .2027(3) -.2266(3) -.5205(2) .1112(8) Uani d ? . 1.000 C17 -.4899(2) -.4077(3) -.7189(2) .0777(6) Uani d ? . 1.000 C18 -.6375(2) -.3638(4) -.7819(2) .1043(8) Uani d ? . 1.000 H1 -.2032 -.3608 -.9957 .059 Uiso c ? . 1.000 H2 .0133 -.4008 -.8570 .055 Uiso c ? . 1.000 H3 -.0731 -.6636 -.7991 .055 Uiso c ? . 1.000 H4 -.0549 -.5513 -.6269 .058 Uiso c ? . 1.000 H5 -.2736 -.5222 -.7746 .060 Uiso c ? . 1.000 H6 -.2054 -.2554 -.6626 .073 Uiso c ? . 1.000 H7 -.2373 -.3913 -.6045 .073 Uiso c ? . 1.000 H8 -.6842 -.3880 -1.1158 .190 Uiso c ? . 1.000 H9 -.7104 -.5427 -1.1701 .190 Uiso c ? . 1.000 H10 -.5965 -.3187 -1.2365 .198 Uiso c ? . 1.000 H11 -.6333 -.4697 -1.2968 .198 Uiso c ? . 1.000 H12 -.0130 -.6677 -1.1447 .105 Uiso c ? . 1.000 H13 -.0556 -.5282 -1.2210 .105 Uiso c ? . 1.000 H14 .1003 -.5671 -1.1535 .105 Uiso c ? . 1.000 H15 -.0295 -.6452 -.9790 .115 Uiso c ? . 1.000 H16 .3560 -.6524 -.5509 .099 Uiso c ? . 1.000 H17 .3418 -.8196 -.5428 .099 Uiso c ? . 1.000 H18 .3488 -.7513 -.6535 .099 Uiso c ? . 1.000 H19 .1410 -.1497 -.5241 .135 Uiso c ? . 1.000 H20 .2391 -.2104 -.5776 .135 Uiso c ? . 1.000 H21 .2768 -.2294 -.4451 .135 Uiso c ? . 1.000 H22 -.6958 -.4358 -.7715 .127 Uiso c ? . 1.000 H23 -.6523 -.2734 -.7521 .127 Uiso c ? . 1.000 H24 -.6588 -.3538 -.8631 .127 Uiso c ? . 1.000 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 O1 .0593(6) .0465(6) .0500(6) -.0088(5) .0061(5) -.0044(6) O3 .0549(5) .0443(6) .0534(5) .0026(5) .0163(4) .0087(5) O4 .0584(6) .0501(6) .0474(5) -.0068(6) .0096(4) -.0073(5) O5 .0567(6) .0435(6) .0468(5) .0040(5) .0150(4) .0013(5) O6 .0630(6) .0717(9) .0715(7) .0117(6) .0261(5) .0094(7) O7 .0900(10) .188(2) .1200(10) -.0430(10) .0493(8) -.0380(10) O8 .166(2) .161(2) .0608(8) -.034(2) .0249(9) .0220(10) O9 .1550(10) .0272(5) .1010(8) -.0100(7) .0808(6) .0012(6) O10 .0874(8) .0574(8) .0747(7) .0017(7) .0267(6) .0233(7) O11 .0980(10) .1030(10) .0586(7) .0060(10) -.0071(7) .0016(8) O12 .0809(9) .1030(10) .1210(10) .0064(9) .0335(8) .0488(9) N1 .0636(8) .0700(10) .0560(7) -.0052(8) -.0028(6) -.0086(8) N2 .0730(8) .0255(6) .0500(6) -.0002(6) .0268(5) -.0014(5) C1 .0624(8) .0353(8) .0405(7) -.0026(7) .0133(6) .0033(7) C2 .0572(8) .0297(7) .0454(7) -.0078(7) .0174(6) -.0004(6) C3 .0510(7) .0354(8) .0431(7) -.0048(7) .0113(6) .0023(6) C4 .0521(8) .0452(9) .0417(7) -.0047(7) .0145(6) .0023(7) C5 .0516(8) .0505(9) .0428(7) -.0056(7) .0135(6) .0009(7) C6 .0613(8) .0660(10) .0545(8) .0022(9) .0212(7) -.0032(9) C7 .0650(10) .118(2) .1110(10) -.0240(10) .0200(10) -.0480(10) C8 .070(2) .145(3) .176(2) .011(2) -.0270(10) -.051(2) C9 .129(2) .109(2) .132(2) -.009(2) -.068(2) .015(2) C10 .127(2) .084(2) .0550(10) -.013(2) -.0160(10) .0000(10) C11 .0810(10) .0288(7) .0647(8) .0099(8) .0361(7) .0070(7) C12 .154(2) .0450(10) .0860(10) .0120(10) .0771(9) .0004(9) C13 .0785(9) .0475(9) .0432(7) .0152(8) .0207(7) .0082(7) C14 .0840(10) .0830(10) .0770(10) .0290(10) .0323(9) .0230(10) C15 .0610(10) .0830(10) .0563(9) -.0020(10) .0072(7) -.0239(9) C16 .107(2) .089(2) .106(2) -.0300(10) .0110(10) -.0390(10) C17 .0674(9) .0890(10) .0790(10) .0020(10) .0328(8) .0060(10) C18 .0680(10) .112(2) .132(2) .0150(10) .0400(10) .023(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 N1 . . 1.373(2) yes O1 C1 . . 1.449(2) yes O3 C3 . . 1.436(3) yes O3 C13 . . 1.362(3) yes O4 C4 . . 1.446(3) yes O4 C15 . . 1.347(3) yes O5 C1 . . 1.394(3) yes O5 C5 . . 1.440(3) yes O6 C6 . . 1.443(3) yes O6 C17 . . 1.339(4) yes O7 C7 . . 1.189(5) n O8 C10 . . 1.195(5) n O9 C11 . . 1.223(3) n O10 C13 . . 1.192(3) n O11 C15 . . 1.201(4) n O12 C17 . . 1.196(4) n N1 C7 . . 1.375(5) yes N1 C10 . . 1.390(4) yes N2 C2 . . 1.444(3) yes N2 C11 . . 1.322(3) yes C1 C2 . . 1.503(3) yes C2 C3 . . 1.518(3) yes C3 C4 . . 1.525(3) yes C4 C5 . . 1.511(3) yes C5 C6 . . 1.497(4) yes C7 C8 . . 1.502(5) n C8 C9 . . 1.514(8) n C9 C10 . . 1.488(6) n C11 C12 . . 1.496(4) n C13 C14 . . 1.469(4) n C15 C16 . . 1.492(5) n C17 C18 . . 1.484(4) n N2 H15 . . .83 no C1 H1 . . .95 no C2 H2 . . .95 no C3 H3 . . .95 no C4 H4 . . .95 no C5 H5 . . .95 no C6 H6 . . .95 no C6 H7 . . .95 no C8 H8 . . .95 no C8 H9 . . .95 no C9 H10 . . .94 no C9 H11 . . .96 no C12 H12 . . .95 no C12 H13 . . .95 no C12 H14 . . .95 no C14 H16 . . .95 no C14 H17 . . .95 no C14 H18 . . .95 no C16 H19 . . .95 no C16 H20 . . .95 no C16 H21 . . .95 no C18 H22 . . .95 no C18 H23 . . .95 no C18 H24 . . .95 no _cod_database_code 2011960