#------------------------------------------------------------------------------ #$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011802.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_2011802 loop_ _publ_author_name 'Foces-Foces, C.' _publ_section_title ; Three 1,6-anhydro-\b-D-glycopyranose derivatives ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 298 _journal_page_last 301 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C13 H14 O5' _chemical_formula_sum 'C13 H14 O5' _chemical_formula_weight 250.25 _chemical_melting_point 470.5(5) _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 96.432(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.0265(7) _cell_length_b 7.0672(3) _cell_length_c 6.3376(2) _cell_measurement_temperature 293 _cell_volume 579.77(4) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.433 _[local]_cod_cif_authors_sg_H-M 'P 21' _[local]_cod_cif_authors_sg_Hall 'P 2y1' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '470-471' was changed to '470.5(5)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2011802 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,-z 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 .28160(11) .45000 .4108(2) .0333(7) Uani ? ? 1.0 ? ? O2 .35528(11) .6537(3) .7763(2) .0290(6) Uani ? ? 1.0 ? ? O3 .25646(10) .4150(3) .8805(2) .0293(6) Uani ? ? 1.0 ? ? O4 .42676(13) .0255(3) .8411(3) .0414(8) Uani ? ? 1.0 ? ? O5 .42114(11) .2565(3) .4544(2) .0347(7) Uani ? ? 1.0 ? ? C1 .38799(15) .4435(4) .4896(3) .0287(9) Uani ? ? 1.0 ? ? C2 .40562(14) .4809(4) .7277(3) .0257(8) Uani ? ? 1.0 ? ? C3 .35514(15) .3316(4) .8569(3) .0271(8) Uani ? ? 1.0 ? ? C4 .34065(15) .1360(4) .7550(3) .0301(9) Uani ? ? 1.0 ? ? C5 .33566(16) .1467(4) .5134(3) .0344(9) Uani ? ? 1.0 ? ? C6 .24399(17) .2594(5) .4120(4) .0398(11) Uani ? ? 1.0 ? ? C7 .27979(15) .6075(4) .9176(3) .0272(9) Uani ? ? 1.0 ? ? C8 .18594(15) .7290(4) .8734(3) .0283(9) Uani ? ? 1.0 ? ? C9 .15024(18) .8340(4) 1.0342(3) .0376(10) Uani ? ? 1.0 ? ? C10 .0633(2) .9475(5) .9919(4) .0491(13) Uani ? ? 1.0 ? ? C11 .0124(2) .9556(5) .7894(4) .0498(13) Uani ? ? 1.0 ? ? C12 .0479(2) .8523(5) .6276(4) .0466(12) Uani ? ? 1.0 ? ? C13 .13419(17) .7393(5) .6687(3) .0380(10) Uani ? ? 1.0 ? ? H41 .409(3) -.102(7) .802(6) .044(10) Uiso ? ? 1.0 ? ? H1 .43031 .53923 .40958 .04300 Uiso ? ? 1.0 ? ? H2 .48478 .48122 .77457 .03100 Uiso ? ? 1.0 ? ? H3 .40065 .31617 1.00138 .02900 Uiso ? ? 1.0 ? ? H4 .27254 .07696 .79551 .03200 Uiso ? ? 1.0 ? ? H5 .33933 .01083 .45219 .03700 Uiso ? ? 1.0 ? ? H6a .22163 .21199 .25868 .04200 Uiso ? ? 1.0 ? ? H6b .18209 .24890 .50175 .04200 Uiso ? ? 1.0 ? ? H7 .31007 .62870 1.07459 .03000 Uiso ? ? 1.0 ? ? H9 .18870 .82888 1.18678 .04100 Uiso ? ? 1.0 ? ? H10 .03632 1.02635 1.11253 .05300 Uiso ? ? 1.0 ? ? H11 -.05259 1.04032 .75833 .05200 Uiso ? ? 1.0 ? ? H12 .00945 .85921 .47472 .04900 Uiso ? ? 1.0 ? ? H13 .16092 .66127 .54725 .04100 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 .0325(7) .0404(8) .0255(6) .0027(6) -.0035(5) .0015(6) O2 .0302(7) .0245(7) .0329(7) -.0022(6) .0068(5) -.0001(6) O3 .0324(7) .0263(7) .0307(6) -.0012(6) .0104(5) .0027(6) O4 .0419(8) .0281(8) .0506(9) .0050(7) -.0107(7) .0021(7) O5 .0326(7) .0377(8) .0349(7) .0034(7) .0093(5) -.0048(6) C1 .0289(9) .0318(10) .0258(8) .0001(9) .0052(7) .0013(8) C2 .0226(8) .0243(9) .0295(9) -.0008(7) .0006(6) -.0008(8) C3 .0294(9) .0272(10) .0243(8) -.0005(8) .0014(7) .0021(8) C4 .0281(9) .0264(10) .0352(10) -.0009(8) .0010(8) .0019(9) C5 .0325(9) .0344(11) .0353(10) -.0021(9) -.0008(8) -.0073(10) C6 .0371(11) .0441(13) .0354(11) -.0045(10) -.0086(8) -.0040(10) C7 .0353(10) .0263(10) .0207(8) -.0020(8) .0055(7) -.0007(7) C8 .0309(9) .0279(10) .0271(9) -.0018(8) .0073(7) .0009(8) C9 .0447(11) .0383(12) .0313(9) -.0016(10) .0103(8) -.0048(9) C10 .0516(13) .0473(14) .0512(13) .0104(12) .0182(10) -.0099(12) C11 .0434(12) .0480(14) .0584(14) .0132(12) .0070(10) -.0007(13) C12 .0420(11) .0564(16) .0406(11) .0105(12) .0015(9) .0006(12) C13 .0376(10) .0465(13) .0300(9) .0056(11) .0037(8) -.0029(10) 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 . . 1.420(2) ? O1 C6 . . 1.433(3) ? O2 C2 . . 1.436(3) yes O2 C7 . . 1.440(3) ? O3 C7 . . 1.408(3) ? O3 C3 . . 1.437(3) yes O4 H41 . . .96(5) ? O4 C4 . . 1.424(3) ? O5 C1 . . 1.416(4) ? O5 C5 . . 1.441(3) ? C1 H1 . . 1.040 ? C1 C2 . . 1.524(3) ? C2 H2 . . 1.041 ? C2 C3 . . 1.528(3) ? C3 H3 . . 1.039 ? C3 C4 . . 1.529(4) ? C4 H4 . . 1.038 ? C4 C5 . . 1.527(3) ? C5 H5 . . 1.039 ? C5 C6 . . 1.517(3) ? C6 H6a . . 1.038 ? C6 H6b . . 1.040 ? C7 H7 . . 1.039 ? C7 C8 . . 1.495(3) ? C8 C9 . . 1.383(3) ? C8 C13 . . 1.395(3) ? C9 H9 . . 1.039 ? C9 C10 . . 1.389(4) ? C10 H10 . . 1.039 ? C10 C11 . . 1.379(4) ? C11 H11 . . 1.038 ? C11 C12 . . 1.379(4) ? C12 H12 . . 1.041 ? C12 C13 . . 1.380(4) ? C13 H13 . . 1.038 ?