data_2008902 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1496 _journal_page_last 1499 _publ_section_title ; C---H...O interactions in dimethyl 6,6'-dimethoxy-3,3',5,5'-tetramethylbiphenyl-2,2'-dicarboxylate ; loop_ _publ_author_name 'Dobson, Allison J.' 'Gerkin, Roger E.' _chemical_formula_moiety 'C22 H26 O6' _chemical_formula_sum 'C22 H26 O6' _chemical_formula_weight 386.44 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2-y,1/2+z' '1/2+x,1/2-y, -z' ' -x, +y,1/2-z' ' -x, -y, -z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2+y, +z' ' +x, -y,1/2+z' _cell_length_a 14.8980(10) _cell_length_b 9.190(2) _cell_length_c 15.525(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2125.6(8) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.207 _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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy O1 0.40270(10) 0.8023(2) 0.28620(10) 0.0827(6) Uij ? ? 1 O2 0.35920(10) 0.6557(2) 0.17900(10) 0.0837(7) Uij ? ? 1 O3 0.55770(10) 0.23800(10) 0.33190(10) 0.0644(5) Uij ? ? 1 C1 0.47550(10) 0.4510(2) 0.29210(10) 0.0470(7) Uij ? ? 1 C2 0.40930(10) 0.5528(2) 0.31270(10) 0.0508(7) Uij ? ? 1 C3 0.36040(10) 0.5428(2) 0.3893(2) 0.0571(8) Uij ? ? 1 C4 0.3803(2) 0.4301(3) 0.44500(10) 0.0629(8) Uij ? ? 1 C5 0.4474(2) 0.3296(2) 0.42810(10) 0.0570(8) Uij ? ? 1 C6 0.49390(10) 0.3415(2) 0.35170(10) 0.0506(7) Uij ? ? 1 C7 0.3874(2) 0.6721(2) 0.2506(2) 0.0608(8) Uij ? ? 1 C8 0.3819(2) 0.9282(2) 0.2343(2) 0.1100(10) Uij ? ? 1 C9 0.2839(2) 0.6461(3) 0.4105(2) 0.0835(9) Uij ? ? 1 C10 0.4670(2) 0.2076(3) 0.4905(2) 0.0821(10) Uij ? ? 1 C11 0.6470(2) 0.2770(3) 0.3498(2) 0.1000(10) Uij ? ? 1 H4 0.3458 0.4210 0.4983 0.0754 Uiso calc C4 1 H8A1 0.3178 0.9507 0.2394 0.1326 Uiso calc C8 0.48(3) H8A2 0.4173 1.0115 0.2543 0.1326 Uiso calc C8 0.484 H8A3 0.3964 0.9078 0.1739 0.1326 Uiso calc C8 0.484 H8B1 0.4300 0.9441 0.1922 0.1326 Uiso calc C8 0.516 H8B2 0.3747 1.0149 0.2703 0.1326 Uiso calc C8 0.516 H8B3 0.3258 0.9108 0.2029 0.1326 Uiso calc C8 0.516 H9A1 0.2474 0.6044 0.4568 0.1012 Uiso calc C9 0.79(2) H9A2 0.3085 0.7397 0.4291 0.1012 Uiso calc C9 0.786 H9A3 0.2466 0.6603 0.3589 0.1012 Uiso calc C9 0.786 H9B1 0.2793 0.6593 0.4730 0.1012 Uiso calc C9 0.214 H9B2 0.2952 0.7395 0.3822 0.1012 Uiso calc C9 0.214 H9B3 0.2279 0.6061 0.3873 0.1012 Uiso calc C9 0.214 H10A1 0.4193 0.2032 0.5339 0.0991 Uiso calc C10 0.65(2) H10A2 0.4696 0.1152 0.4592 0.0991 Uiso calc C10 0.649 H10A3 0.5247 0.2256 0.5189 0.0991 Uiso calc C10 0.649 H10B1 0.4178 0.1364 0.4883 0.0991 Uiso calc C10 0.351 H10B2 0.5235 0.1603 0.4746 0.0991 Uiso calc C10 0.351 H10B3 0.4713 0.2484 0.5487 0.0991 Uiso calc C10 0.351 H11A1 0.6857 0.1916 0.3429 0.1209 Uiso calc C11 0.59(3) H11A2 0.6660 0.3535 0.3100 0.1209 Uiso calc C11 0.592 H11A3 0.6512 0.3127 0.4092 0.1209 Uiso calc C11 0.592 H11B1 0.6831 0.2764 0.2971 0.1209 Uiso calc C11 0.408 H11B2 0.6718 0.2083 0.3919 0.1209 Uiso calc C11 0.408 H11B3 0.6477 0.3736 0.3764 0.1209 Uiso calc C11 0.408 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 0.1110(10) 0.0412(9) 0.0960(10) 0.0070(10) 0.0030(10) 0.0044(10) O2 0.0990(10) 0.0710(10) 0.0810(10) 0.0190(10) -0.0120(10) 0.0060(10) O3 0.0660(10) 0.0427(9) 0.0840(10) 0.0091(9) -0.0010(10) -0.0011(9) C1 0.0470(10) 0.0350(10) 0.059(2) -0.0020(10) 0.0010(10) -0.0020(10) C2 0.0530(10) 0.0400(10) 0.060(2) -0.0020(10) 0.0020(10) 0.0020(10) C3 0.0520(10) 0.0500(10) 0.070(2) 0.0010(10) 0.0060(10) -0.0060(10) C4 0.067(2) 0.059(2) 0.062(2) -0.0090(10) 0.0110(10) -0.0040(10) C5 0.066(2) 0.0450(10) 0.060(2) -0.0080(10) -0.0020(10) 0.0030(10) C6 0.0530(10) 0.0370(10) 0.062(2) -0.0010(10) -0.0010(10) -0.0050(10) C7 0.055(2) 0.051(2) 0.076(2) 0.0100(10) 0.011(2) -0.001(2) C8 0.150(3) 0.0450(10) 0.135(3) 0.022(2) 0.007(2) 0.022(2) C9 0.072(2) 0.088(2) 0.091(2) 0.018(2) 0.018(2) -0.004(2) C10 0.102(2) 0.069(2) 0.076(2) -0.005(2) -0.001(2) 0.016(2) C11 0.075(2) 0.082(2) 0.144(3) 0.018(2) -0.017(2) -0.020(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 C7 ? ? 1.338(3) yes O1 C8 ? ? 1.445(3) yes O2 C7 ? ? 1.197(3) yes O3 C6 ? ? 1.380(2) yes O3 C11 ? ? 1.406(3) yes C1 C1 ? 4_655 1.497(4) yes C1 C2 ? ? 1.396(2) no C1 C6 ? ? 1.394(3) no C2 C3 ? ? 1.397(3) no C2 C7 ? ? 1.497(3) no C3 C4 ? ? 1.381(3) no C3 C9 ? ? 1.520(3) no C4 C5 ? ? 1.385(3) no C4 H4 ? ? 0.98 no C5 C6 ? ? 1.379(3) no C5 C10 ? ? 1.510(3) no C8 H8A1 ? ? 0.98 no C8 H8A2 ? ? 0.98 no C8 H8A3 ? ? 0.98 no C8 H8B1 ? ? 0.98 no C8 H8B2 ? ? 0.98 no C8 H8B3 ? ? 0.98 no C9 H9A1 ? ? 0.98 no C9 H9A2 ? ? 0.98 no C9 H9A3 ? ? 0.98 no C9 H9B1 ? ? 0.98 no C9 H9B2 ? ? 0.98 no C9 H9B3 ? ? 0.98 no C10 H10A1 ? ? 0.98 no C10 H10A2 ? ? 0.98 no C10 H10A3 ? ? 0.98 no C10 H10B1 ? ? 0.98 no C10 H10B2 ? ? 0.98 no C10 H10B3 ? ? 0.98 no C11 H11A1 ? ? 0.98 no C11 H11A2 ? ? 0.98 no C11 H11A3 ? ? 0.98 no C11 H11B1 ? ? 0.98 no C11 H11B2 ? ? 0.98 no C11 H11B3 ? ? 0.98 no