#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011803.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_2011803 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 298 _journal_page_last 301 _publ_section_title ; Three 1,6-anhydro-\b-D-glycopyranose derivatives ; _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 'Foces-Foces, C.' _chemical_formula_moiety 'C13 H16 O5' _chemical_formula_sum 'C13 H16 O5' _chemical_formula_weight 252.27 _chemical_melting_point '395-396' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,-z 1/2+x,1/2+y,+z 1/2-x,1/2+y,-z _cell_length_a 11.9752(5) _cell_length_b 5.7487(2) _cell_length_c 18.0759(14) _cell_angle_alpha 90 _cell_angle_beta 100.295(6) _cell_angle_gamma 90 _cell_volume 1224.34(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.369 _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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 -.05617(13) .45000 .40193(9) .05042 Uani ? ? 1.0 ? ? O2 .17482(14) .5584(5) .48498(9) .05069 Uani ? ? 1.0 ? ? O3 .14253(16) .1487(5) .40399(11) .05179 Uani ? ? 1.0 ? ? O4 .15252(13) .4803(5) .23568(9) .04512 Uani ? ? 1.0 ? ? O5 -.01289(14) .6683(5) .30754(9) .04462 Uani ? ? 1.0 ? ? C1 .0149(2) .6359(6) .38552(13) .04332 Uani ? ? 1.0 ? ? C2 .14017(19) .5739(6) .40580(12) .03751 Uani ? ? 1.0 ? ? C3 .16910(17) .3513(6) .36660(12) .03725 Uani ? ? 1.0 ? ? C4 .10141(18) .3392(6) .28520(11) .03846 Uani ? ? 1.0 ? ? C5 -.01856(18) .4330(6) .28036(12) .04094 Uani ? ? 1.0 ? ? C6 -.08476(19) .3149(7) .33444(13) .04869 Uani ? ? 1.0 ? ? C7 .2379(2) .3640(7) .20513(15) .05073 Uani ? ? 1.0 ? ? C8 .28658(18) .5257(6) .15410(12) .04184 Uani ? ? 1.0 ? ? C9 .3955(2) .4879(7) .13973(14) .05165 Uani ? ? 1.0 ? ? C10 .4411(2) .6339(8) .09248(15) .05999 Uani ? ? 1.0 ? ? C11 .3808(3) .8221(7) .05976(15) .06002 Uani ? ? 1.0 ? ? C12 .2728(3) .8619(8) .07337(16) .06217 Uani ? ? 1.0 ? ? C13 .2266(2) .7155(7) .12012(15) .05387 Uani ? ? 1.0 ? ? H21 .124(3) .458(7) .5031(17) .05200 Uiso ? ? 1.0 ? ? H31 .191(3) .124(8) .449(2) .04327 Uiso ? ? 1.0 ? ? H1 -.00104 .78835 .41279 .04500 Uiso ? ? 1.0 ? ? H2 .18807 .71074 .39033 .03900 Uiso ? ? 1.0 ? ? H3 .25553 .35077 .36482 .03900 Uiso ? ? 1.0 ? ? H4 .09727 .16747 .26747 .04000 Uiso ? ? 1.0 ? ? H5 -.06030 .42915 .22483 .04200 Uiso ? ? 1.0 ? ? H6a -.05989 .14350 .34368 .05000 Uiso ? ? 1.0 ? ? H6b -.17162 .32262 .31379 .05000 Uiso ? ? 1.0 ? ? H7a .20315 .22027 .17485 .05400 Uiso ? ? 1.0 ? ? H7b .30189 .31111 .24859 .05400 Uiso ? ? 1.0 ? ? H9 .44244 .34797 .16471 .05400 Uiso ? ? 1.0 ? ? H10 .52244 .60283 .08167 .06300 Uiso ? ? 1.0 ? ? H11 .41584 .93377 .02487 .06400 Uiso ? ? 1.0 ? ? H12 .22663 1.00363 .04864 .06500 Uiso ? ? 1.0 ? ? H13 .14514 .74802 .13021 .05700 Uiso ? ? 1.0 ? ? 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 .04494 .06662 .04933 -.00574 .01609 .00191 O2 .05315 .06256 .04005 -.01965 .00321 -.00167 O3 .05727 .03655 .05970 -.00586 -.01076 .01239 O4 .04914 .04473 .05110 .00684 .01962 .00275 O5 .04728 .04319 .04854 .00937 .00615 .00690 C1 .04707 .04286 .04552 .00344 .01190 -.00154 C2 .04130 .03647 .03946 -.00667 .00649 .00096 C3 .03429 .03569 .04618 .00005 .00288 .00207 C4 .04225 .03910 .04032 -.00028 .00698 -.00161 C5 .03887 .04738 .03946 -.00058 .00282 .00103 C6 .03810 .06119 .05137 -.00748 .00683 .00270 C7 .04770 .05025 .06327 .00938 .02338 .00118 C8 .04262 .04726 .04196 .00279 .00850 -.00635 C9 .04469 .06305 .05344 .00781 .01202 .00117 C10 .05022 .08175 .05690 .00388 .01980 .00495 C11 .07015 .06875 .05214 -.00127 .02242 .00404 C12 .07449 .06169 .05994 .01374 .02003 .00901 C13 .05217 .05875 .05901 .01383 .01848 .00355 O1 .0440(8) .0626(11) .0473(8) -.0053(9) .0153(6) .0014(9) O2 .0524(9) .0603(11) .0371(8) -.0193(9) .0019(6) -.0019(8) O3 .0552(10) .0336(9) .0583(10) -.0057(8) -.0122(8) .0126(8) O4 .0486(8) .0414(9) .0491(8) .0066(8) .0189(7) .0027(8) O5 .0459(8) .0410(9) .0457(9) .0098(8) .0047(6) .0068(8) C1 .0466(11) .0405(12) .0441(11) .0037(11) .0116(9) -.0017(11) C2 .0403(11) .0349(12) .0368(11) -.0076(10) .0053(9) .0008(9) C3 .0329(9) .0331(10) .0439(11) -.0007(9) .0020(8) .0021(10) C4 .0399(10) .0366(11) .0385(10) -.0009(10) .0061(8) -.0014(10) C5 .0382(10) .0448(13) .0380(11) -.0012(10) .0018(8) .0012(10) C6 .0374(10) .0591(17) .0490(12) -.0070(12) .0061(9) .0021(12) C7 .0477(12) .0494(15) .0599(13) .0100(12) .0223(10) .0013(13) C8 .0416(11) .0434(13) .0405(10) .0033(11) .0072(9) -.0061(10) C9 .0433(11) .0614(17) .0513(12) .0076(13) .0113(9) .0014(13) C10 .0501(13) .079(2) .0542(14) .0043(15) .0183(11) .0043(16) C11 .0695(16) .064(2) .0502(13) -.0022(16) .0216(12) .0041(14) C12 .0731(17) .0591(17) .0572(14) .0133(16) .0192(13) .0094(15) C13 .0514(13) .0562(17) .0570(14) .0143(13) .0177(11) .0036(13) 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 C1 . . 1.430(3) ? O1 C6 . . 1.435(3) ? O2 H21 . . .94(4) ? O2 C2 . . 1.420(3) yes O3 H31 . . .93(3) ? O3 C3 . . 1.412(4) yes O4 C7 . . 1.414(4) ? O4 C4 . . 1.425(3) ? O5 C1 . . 1.402(3) ? O5 C5 . . 1.437(4) ? C1 H1 . . 1.040 ? C1 C2 . . 1.522(3) ? C2 H2 . . 1.041 ? C2 C3 . . 1.532(4) ? C3 H3 . . 1.041 ? C3 C4 . . 1.549(3) ? C4 H4 . . 1.037 ? C4 C5 . . 1.522(3) ? C5 H5 . . 1.039 ? C5 C6 . . 1.524(4) ? C6 H6a . . 1.034 ? C6 H6b . . 1.041 ? C7 H7a . . 1.036 ? C7 H7b . . 1.040 ? C7 C8 . . 1.499(4) ? C8 C13 . . 1.388(4) ? C8 C9 . . 1.391(3) ? C9 H9 . . 1.038 ? C9 C10 . . 1.378(5) ? C10 H10 . . 1.042 ? C10 C11 . . 1.374(5) ? C11 H11 . . 1.039 ? C11 C12 . . 1.379(5) ? C12 H12 . . 1.040 ? C12 C13 . . 1.376(5) ? C13 H13 . . 1.041 ? _cod_database_code 2011803