#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010633.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_2010633 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 201 _journal_page_last 205 _publ_section_title ; 1-Deoxy-1-(4-fluorophenyl)-\b-D-ribofuranose, its hemihydrate, and 1-deoxy-1-(2,4-difluorophenyl)-\b-D-ribofuranose: structural evidence for intermolecular C-H...F-C interactions ; loop_ _publ_author_name 'Bats, Jan W.' 'Parsch, J\"org' 'Engels, Joachim W.' _chemical_formula_sum 'C11 H13 F O4' _chemical_formula_weight 228.21 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.7109(14) _cell_length_b 6.7653(7) _cell_length_c 22.846(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1037.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 135(2) _exptl_crystal_density_diffrn 1.461 _diffrn_ambient_temperature 135(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 O3 .13084(14) .41021(13) .76631(4) .02036(19) Uani d . 1 . . O O5 .73253(12) .22777(12) .66755(4) .02106(19) Uani d . 1 . . O F .33765(16) 1.11352(13) .46221(4) .0454(3) Uani d . 1 . . F O4 .46441(12) .56444(12) .68270(4) .02004(19) Uani d . 1 . . O O2 -.06632(12) .57415(13) .67107(4) .01943(18) Uani d . 1 . . O C7 .4733(2) .77456(18) .57821(6) .0244(3) Uani d . 1 . . C C4 .42437(16) .36681(17) .70464(5) .0159(2) Uani d . 1 . . C C11 .14812(19) .91003(18) .59712(5) .0215(3) Uani d . 1 . . C C1 .28136(16) .66180(15) .66811(5) .0154(2) Uani d . 1 . . C C6 .30337(19) .78431(16) .61310(5) .0178(2) Uani d . 1 . . C C5 .52017(17) .21584(17) .66459(6) .0189(2) Uani d . 1 . . C C2 .12640(16) .49594(16) .66321(5) .0153(2) Uani d . 1 . . C C3 .19792(17) .34891(17) .70967(5) .0159(2) Uani d . 1 . . C C10 .1592(2) 1.0222(2) .54614(6) .0281(3) Uani d . 1 . . C C9 .3288(2) 1.00628(19) .51258(5) .0303(3) Uani d . 1 . . C C8 .4866(2) .8878(2) .52740(6) .0311(3) Uani d . 1 . . C H2 .142(2) .437(2) .6228(6) .022(4) Uiso d . 1 . . H H4 .485(2) .3559(18) .7426(5) .007(3) Uiso d . 1 . . H H1 .239(2) .751(2) .7013(6) .016(3) Uiso d . 1 . . H H3 .148(2) .217(2) .7025(5) .014(3) Uiso d . 1 . . H H11 .022(2) .9189(19) .6210(6) .012(3) Uiso d . 1 . . H HO5 .775(3) .133(3) .6905(7) .028(4) Uiso d . 1 . . H H5B .483(2) .242(2) .6230(7) .030(4) Uiso d . 1 . . H H5A .472(2) .084(2) .6770(6) .020(4) Uiso d . 1 . . H H7 .582(2) .693(3) .5899(6) .028(4) Uiso d . 1 . . H HO3 .122(3) .317(4) .7873(9) .057(6) Uiso d . 1 . . H H8 .599(2) .885(2) .5036(7) .029(4) Uiso d . 1 . . H H10 .054(3) 1.100(3) .5344(8) .038(5) Uiso d . 1 . . H HO2 -.152(2) .485(3) .6690(7) .036(4) Uiso 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 O3 .0240(5) .0182(4) .0189(4) -.0025(4) .0051(3) .0011(3) O5 .0134(4) .0181(4) .0316(5) .0007(3) .0001(3) .0017(4) F .0740(7) .0364(5) .0260(4) -.0143(5) .0018(5) .0117(3) O4 .0134(4) .0128(4) .0340(5) -.0007(3) -.0020(3) .0033(3) O2 .0121(4) .0173(4) .0289(5) -.0002(3) -.0001(3) -.0014(4) C7 .0259(7) .0180(5) .0292(6) -.0007(5) .0079(5) -.0025(5) C4 .0147(5) .0147(5) .0182(5) -.0008(4) -.0010(4) .0005(4) C11 .0237(6) .0187(5) .0221(6) -.0009(5) -.0018(5) .0010(4) C1 .0139(5) .0138(4) .0185(5) -.0012(4) -.0001(4) -.0017(4) C6 .0212(6) .0132(5) .0188(5) -.0034(4) .0011(4) -.0023(4) C5 .0144(5) .0166(5) .0258(6) -.0003(4) .0002(5) -.0039(5) C2 .0131(5) .0147(5) .0182(5) -.0006(4) -.0004(4) -.0018(4) C3 .0150(5) .0144(5) .0183(5) -.0017(4) .0021(4) -.0010(4) C10 .0357(8) .0203(6) .0284(7) -.0022(5) -.0070(6) .0048(5) C9 .0515(10) .0206(6) .0186(5) -.0115(6) .0005(6) .0027(5) C8 .0402(9) .0255(7) .0275(7) -.0058(6) .0149(6) -.0015(5) 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 O3 C3 . 1.4314(14) ? O5 C5 . 1.4290(14) ? F C9 . 1.3616(14) ? O4 C1 . 1.4332(14) ? O4 C4 . 1.4530(14) ? O2 C2 . 1.4089(13) ? C7 C6 . 1.3932(17) ? C7 C8 . 1.3938(19) ? C4 C5 . 1.5146(16) ? C4 C3 . 1.5288(16) ? C11 C10 . 1.3920(17) ? C11 C6 . 1.3937(17) ? C1 C6 . 1.5126(15) ? C1 C2 . 1.5340(15) ? C2 C3 . 1.5318(16) ? C10 C9 . 1.3762(19) ? C9 C8 . 1.371(2) ?