#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011001.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_2011001 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 677 _journal_page_last 678 _publ_section_title ; Hydrogen bonds and C-H...O interactions in 2,2'-dimethoxybiphenyl-5,5'-dimethanol ; loop_ _publ_author_name 'Gerkin, Roger E.' _chemical_name_common "2,2'-dimethoxybiphenyl-5,5'-dimethanol" _chemical_formula_moiety 'C16 H18 O4' _chemical_formula_sum 'C16 H18 O4' _chemical_formula_weight 274.32 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _cell_length_a 11.4104(2) _cell_length_b 7.40780(10) _cell_length_c 16.9198(3) _cell_angle_alpha 90 _cell_angle_beta 107.4730(10) _cell_angle_gamma 90 _cell_volume 1364.17(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.336 _diffrn_ambient_temperature 150 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 .30374(7) .21760(10) .84047(5) .0258(2) Uani d ? . 1.000 O2 -.05028(9) -.32990(10) .93253(6) .0366(3) Uani d ? . 1.000 O3 .43676(7) -.14310(10) .89559(5) .0294(3) Uani d ? . 1.000 O4 .18529(9) -.07920(10) .51018(5) .0313(3) Uani d ? . 1.000 C1 .19210(10) -.0542(2) .81556(7) .0197(3) Uani d ? . 1.000 C2 .20810(10) .1183(2) .85151(7) .0203(3) Uani d ? . 1.000 C3 .12960(10) .1828(2) .89336(8) .0241(3) Uani d ? . 1.000 C4 .03150(10) .0765(2) .89818(7) .0236(3) Uani d ? . 1.000 C5 .00910(10) -.0905(2) .86006(7) .0227(3) Uani d ? . 1.000 C6 .09080(10) -.1545(2) .81941(7) .0216(3) Uani d ? . 1.000 C7 .27650(10) -.1248(2) .77038(7) .0203(3) Uani d ? . 1.000 C8 .39960(10) -.1691(2) .81157(8) .0223(3) Uani d ? . 1.000 C9 .47400(10) -.2376(2) .76727(8) .0257(3) Uani d ? . 1.000 C10 .42800(10) -.2574(2) .68193(8) .0251(4) Uani d ? . 1.000 C11 .30780(10) -.2131(2) .63939(7) .0229(3) Uani d ? . 1.000 C12 .23290(10) -.1495(2) .68524(7) .0211(3) Uani d ? . 1.000 C13 .29990(10) .4082(2) .85129(9) .0343(4) Uani d ? . 1.000 C14 -.09630(10) -.2047(2) .86661(8) .0279(4) Uani d ? . 1.000 C15 .56080(10) -.1891(2) .94011(9) .0382(4) Uani d ? . 1.000 C16 .25910(10) -.2318(2) .54662(8) .0282(4) Uani d ? . 1.000 H1O2 -.109(2) -.405(3) .9370(10) .070(6) Uiso d ? . 1.000 H1O4 .108(2) -.124(2) .4800(10) .071(6) Uiso d ? . 1.000 H3 .1429 .3023 .9194 .029 Uiso c C3 . 1.000 H4 -.0228 .1207 .9292 .028 Uiso c C4 . 1.000 H6 .0763 -.2733 .7928 .026 Uiso c C6 . 1.000 H9 .5590 -.2720 .7962 .031 Uiso c C9 . 1.000 H10 .4818 -.3038 .6511 .030 Uiso c C10 . 1.000 H12 .1467 -.1215 .6563 .025 Uiso c C12 . 1.000 H13C .3127 .4355 .9099 .041 Uiso c C13 . 1.000 H13A .3648 .4655 .8330 .041 Uiso c C13 . 1.000 H13B .2197 .4546 .8183 .041 Uiso c C13 . 1.000 H14A -.1322 -.2699 .8146 .034 Uiso c C14 . 1.000 H14B -.1591 -.1281 .8783 .034 Uiso c C14 . 1.000 H15B .6171 -.1223 .9171 .046 Uiso c C15 . 1.000 H15C .5772 -.1576 .9987 .046 Uiso c C15 . 1.000 H15A .5732 -.3190 .9351 .046 Uiso c C15 . 1.000 H16A .3284 -.2412 .5239 .034 Uiso c C16 . 1.000 H16B .2090 -.3414 .5331 .034 Uiso c C16 . 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 .0250(5) .0190(5) .0381(5) -.0032(4) .0165(4) -.0014(4) O2 .0368(6) .0409(6) .0312(6) -.0157(5) .0090(4) .0072(4) O3 .0243(5) .0364(5) .0254(5) .0045(4) .0042(4) .0011(4) O4 .0373(6) .0288(5) .0297(5) .0091(4) .0128(4) .0015(4) C1 .0199(6) .0212(6) .0182(6) .0025(5) .0061(5) .0027(5) C2 .0186(6) .0206(7) .0219(6) -.0018(5) .0063(5) .0031(5) C3 .0262(7) .0216(7) .0257(7) -.0006(5) .0097(5) -.0014(5) C4 .0233(6) .0263(7) .0235(7) .0022(5) .0106(5) .0014(5) C5 .0207(6) .0249(7) .0223(7) .0002(5) .0062(5) .0033(5) C6 .0229(6) .0195(6) .0227(7) -.0008(5) .0073(5) -.0003(5) C7 .0212(6) .0160(6) .0264(7) -.0010(5) .0112(5) .0015(5) C8 .0234(7) .0182(6) .0258(7) -.0022(5) .0080(5) .0008(5) C9 .0191(6) .0240(7) .0339(8) .0015(5) .0078(5) .0014(6) C10 .0242(7) .0210(7) .0345(8) .0005(5) .0154(6) -.0015(6) C11 .0251(7) .0183(6) .0282(7) -.0007(5) .0125(6) -.0006(5) C12 .0192(6) .0180(6) .0269(7) .0003(5) .0083(5) .0005(5) C13 .0368(8) .0190(7) .0533(9) -.0036(6) .0228(7) .0007(6) C14 .0249(7) .0302(7) .0316(8) -.0035(6) .0128(6) .0002(6) C15 .0287(7) .0448(9) .0351(8) .0069(6) .0006(6) .0019(7) C16 .0282(7) .0281(7) .0314(8) .0065(6) .0138(6) -.0010(6) 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 C2 . . 1.3740(10) yes O1 C13 . . 1.426(2) yes O2 C14 . . 1.424(2) yes O2 H1O2 . . .89(2) no O3 C8 . . 1.3700(10) yes O3 C15 . . 1.431(2) yes O4 C16 . . 1.434(2) yes O4 H1O4 . . .94(2) no C1 C2 . . 1.403(2) no C1 C6 . . 1.392(2) no C1 C7 . . 1.492(2) no C2 C3 . . 1.384(2) no C3 C4 . . 1.391(2) no C3 H3 . . .98 no C4 C5 . . 1.383(2) no C4 H4 . . .98 no C5 C6 . . 1.396(2) no C5 C14 . . 1.502(2) yes C6 H6 . . .98 no C7 C8 . . 1.407(2) no C7 C12 . . 1.388(2) no C8 C9 . . 1.387(2) no C9 C10 . . 1.388(2) no C9 H9 . . .98 no C10 C11 . . 1.383(2) no C10 H10 . . .98 no C11 C12 . . 1.398(2) no C11 C16 . . 1.506(2) yes C12 H12 . . .98 no C13 H13C . . .98 no C13 H13A . . .98 no C13 H13B . . .98 no C14 H14A . . .98 no C14 H14B . . .98 no C15 H15B . . .98 no C15 H15C . . .98 no C15 H15A . . .98 no C16 H16A . . .98 no C16 H16B . . .98 no