data_2009124 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1859 _journal_page_last 1861 _publ_section_title ; 2',5'-Dimethylbiphenyl-2-carboxylic acid ; loop_ _publ_author_name 'Gerkin, Roger E.' _chemical_name_common ; 2',5'-dimethylbiphenyl-2-carboxylic acid ; _chemical_formula_moiety 'C15 H14 O2 ' _chemical_formula_sum 'C15 H14 O2' _chemical_formula_weight 226.27 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 9.374(2) _cell_length_b 10.3910(10) _cell_length_c 13.4100(10) _cell_angle_alpha 90 _cell_angle_beta 105.540(10) _cell_angle_gamma 90 _cell_volume 1258.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.194 _diffrn_ambient_temperature 296 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 O1 .1757(2) -.0274(2) .97540(10) .0843(6) Uij ? ? O2 -.0099(2) .10780(10) .90720(10) .0829(6) Uij ? ? C1 .1602(2) .1880(2) .7628(2) .0661(8) Uij ? ? C2 .2162(2) .1285(2) .8590(2) .0656(8) Uij ? ? C3 .3672(3) .1295(2) .9062(2) .0863(9) Uij ? ? C4 .4639(3) .1893(3) .8602(2) .1050(10) Uij ? ? C5 .4105(3) .2484(3) .7660(2) .1050(10) Uij ? ? C6 .2608(3) .2476(2) .7179(2) .0868(9) Uij ? ? C7 .0005(3) .1848(2) .7043(2) .0644(8) Uij ? ? C8 -.0953(3) .2861(2) .7082(2) .0786(9) Uij ? ? C9 -.2416(3) .2749(3) .6508(2) .0910(10) Uij ? ? C10 -.2924(3) .1694(3) .5904(2) .0930(10) Uij ? ? C11 -.1979(3) .0699(3) .5837(2) .0820(9) Uij ? ? C12 -.0521(2) .0797(2) .6415(2) .0695(8) Uij ? ? C13 .1168(3) .0677(2) .9148(2) .0674(8) Uij ? ? C14 -.0413(3) .4019(2) .7749(2) .1210(10) Uij ? ? C15 -.2508(3) -.0460(3) .5158(2) .1270(10) Uij ? ? H1 .108(2) -.054(2) 1.016(2) .180(10) Uiso ? ? H3 .4054 .0870 .9733 .1035 Uiso calc C3 H4 .5703 .1897 .8944 .1258 Uiso calc C4 H5 .4790 .2912 .7329 .1263 Uiso calc C5 H6 .2243 .2900 .6506 .1041 Uiso calc C6 H9 -.3109 .3446 .6535 .1094 Uiso calc C9 H10 -.3970 .1646 .5515 .1120 Uiso calc C10 H12 .0166 .0098 .6380 .0833 Uiso calc C12 H14A -.1218 .4646 .7659 .1449 Uiso calc C14 H14B .0419 .4410 .7547 .1449 Uiso calc C14 H14C -.0087 .3754 .8477 .1449 Uiso calc C14 H15A -.1739 -.0726 .4830 .1519 Uiso calc C15 H15B -.3412 -.0238 .4623 .1519 Uiso calc C15 H15C -.2716 -.1168 .5582 .1519 Uiso calc C15 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 .0980(10) .0840(10) .0780(10) .0090(10) .0370(10) .0139(10) O2 .0770(10) .1050(10) .0720(10) .0020(10) .0280(9) .0211(9) C1 .083(2) .059(2) .0650(10) -.0140(10) .0350(10) -.0100(10) C2 .071(2) .068(2) .0620(10) -.0130(10) .0240(10) -.0110(10) C3 .085(2) .096(2) .078(2) -.013(2) .022(2) -.0110(10) C4 .085(2) .118(3) .117(2) -.029(2) .037(2) -.030(2) C5 .109(2) .103(2) .124(2) -.044(2) .067(2) -.025(2) C6 .107(2) .080(2) .086(2) -.027(2) .047(2) -.0070(10) C7 .084(2) .062(2) .0520(10) -.006(2) .0280(10) .0090(10) C8 .109(2) .069(2) .069(2) .006(2) .044(2) .0120(10) C9 .108(2) .088(2) .089(2) .027(2) .047(2) .033(2) C10 .087(2) .112(2) .082(2) .010(2) .024(2) .030(2) C11 .085(2) .089(2) .071(2) -.005(2) .019(2) .004(2) C12 .072(2) .073(2) .0660(10) -.0020(10) .0220(10) .0040(10) C13 .084(2) .068(2) .0490(10) -.008(2) .0170(10) -.0050(10) C14 .177(3) .078(2) .126(2) .009(2) .073(2) -.016(2) C15 .102(2) .145(3) .117(2) -.017(2) .001(2) -.029(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 C13 ? ? 1.304(2) yes O1 H1 ? ? .98(3) no O2 C13 ? ? 1.236(2) yes C1 C2 ? ? 1.400(2) no C1 C6 ? ? 1.393(2) no C1 C7 ? ? 1.492(3) yes C2 C3 ? ? 1.387(3) no C2 C13 ? ? 1.484(3) yes C3 C4 ? ? 1.374(3) no C3 H3 ? ? .980 no C4 C5 ? ? 1.372(3) no C4 H4 ? ? .980 no C5 C6 ? ? 1.379(3) no C5 H5 ? ? .980 no C6 H6 ? ? .980 no C7 C8 ? ? 1.394(3) no C7 C12 ? ? 1.387(3) no C8 C9 ? ? 1.386(3) no C8 C14 ? ? 1.504(3) no C9 C10 ? ? 1.371(3) no C9 H9 ? ? .980 no C10 C11 ? ? 1.381(3) no C10 H10 ? ? .980 no C11 C12 ? ? 1.382(3) no C11 C15 ? ? 1.511(3) no C12 H12 ? ? .980 no C14 H14A ? ? .980 no C14 H14B ? ? .980 no C14 H14C ? ? .980 no C15 H15A ? ? .980 no C15 H15B ? ? .980 no C15 H15C ? ? .980 no