#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012090.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_2012090 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 851 _journal_page_last 853 _publ_section_title ; 1,6-Interactions between dimethylamino and aldehyde groups in two biphenyl derivatives ; loop_ _publ_author_name "O'Leary, Jane" 'Wallis, John D.' 'Wood, Michael L.' _chemical_formula_moiety 'C16 H15 N O2' _chemical_formula_sum 'C16 H15 N O2' _chemical_formula_weight 253.29 _chemical_melting_point .371E-305 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 14.161(3) _cell_length_b 27.913(6) _cell_length_c 6.7018(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2648.9(9) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.270 _diffrn_ambient_temperature 150(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 O1A 1.12718(10) .23205(7) .4931(4) .0546(6) Uani d . 1 . . O O2A .72984(11) .07603(6) .5447(3) .0529(5) Uani d . 1 . . O N1A 1.06585(12) .13667(7) .1260(3) .0302(5) Uani d . 1 . . N C1A 1.01583(14) .09621(8) .4294(4) .0278(5) Uani d . 1 . . C C2A 1.07268(14) .09740(8) .2556(4) .0298(5) Uani d . 1 . . C C3A 1.13679(16) .05968(9) .2256(5) .0409(6) Uani d . 1 . . C C4A 1.14278(19) .02208(10) .3580(5) .0488(7) Uani d . 1 . . C C5A 1.08540(19) .02002(9) .5217(5) .0485(7) Uani d . 1 . . C C6A 1.02182(17) .05721(9) .5557(4) .0387(6) Uani d . 1 . . C C7A .95345(14) .13732(8) .4848(3) .0261(5) Uani d . 1 . . C C8A .99097(13) .18330(8) .5139(3) .0267(5) Uani d . 1 . . C C9A .93380(15) .22104(8) .5725(4) .0318(5) Uani d . 1 . . C C10A .83864(16) .21450(9) .6068(4) .0369(6) Uani d . 1 . . C C11A .80072(14) .16971(9) .5799(4) .0335(5) Uani d . 1 . . C C12A .85651(13) .13111(8) .5200(3) .0281(5) Uani d . 1 . . C C13A .97380(17) .14260(10) .0301(4) .0359(6) Uani d . 1 . . C C14A 1.14186(19) .14276(11) -.0184(5) .0458(7) Uani d . 1 . . C C15A 1.09333(15) .19288(9) .4905(4) .0337(5) Uani d . 1 . . C C16A .80912(15) .08452(9) .4870(4) .0371(6) Uani d . 1 . . C O1B .87226(10) .27234(6) .0471(4) .0487(5) Uani d . 1 . . O O2B 1.28798(11) .41073(6) -.1302(4) .0498(5) Uani d . 1 . . O N1B .92034(12) .36081(7) -.3886(3) .0304(4) Uani d . 1 . . N C1B .99517(14) .40097(8) -.1089(4) .0272(5) Uani d . 1 . . C C2B .92619(14) .40074(8) -.2604(4) .0286(5) Uani d . 1 . . C C3B .86406(16) .43981(9) -.2708(5) .0392(6) Uani d . 1 . . C C4B .87156(18) .47756(9) -.1404(5) .0463(7) Uani d . 1 . . C C5B .94198(18) .47893(9) .0024(5) .0453(7) Uani d . 1 . . C C6B 1.00272(16) .44032(8) .0176(4) .0341(5) Uani d . 1 . . C C7B 1.05555(14) .35821(8) -.0697(3) .0253(5) Uani d . 1 . . C C8B 1.01485(13) .31466(8) -.0129(3) .0260(5) Uani d . 1 . . C C9B 1.07078(14) .27558(8) .0370(4) .0313(5) Uani d . 1 . . C C10B 1.16828(15) .27873(8) .0305(4) .0356(6) Uani d . 1 . . C C11B 1.20969(15) .32101(8) -.0282(4) .0325(5) Uani d . 1 . . C C12B 1.15495(14) .36089(8) -.0774(4) .0294(5) Uani d . 1 . . C C13B 1.00215(17) .35483(10) -.5187(4) .0356(6) Uani d . 1 . . C C14B .83354(18) .35543(11) -.5008(5) .0479(7) Uani d . 1 . . C C15B .91117(14) .30930(9) .0087(4) .0309(5) Uani d . 1 . . C C16B 1.20348(16) .40478(9) -.1464(4) .0369(6) Uani d . 1 . . C H9A .9599(16) .2541(10) .597(5) .047(7) Uiso d . 1 . . H H10A .7973(15) .2422(9) .649(4) .041(7) Uiso d . 1 . . H H11A .7353(16) .1640(8) .599(4) .033(6) Uiso d . 1 . . H H15A 1.1344(15) .1632(9) .474(4) .034(6) Uiso d . 1 . . H H16A .8510(16) .0597(8) .401(4) .041(7) Uiso d . 1 . . H H3A 1.177(2) .0616(11) .105(5) .066(9) Uiso d . 1 . . H H4A 1.1870(17) -.0040(10) .330(5) .051(8) Uiso d . 1 . . H H5A 1.0879(17) -.0068(10) .621(5) .052(8) Uiso d . 1 . . H H6A .9818(17) .0572(9) .676(5) .044(7) Uiso d . 1 . . H H13X .9665(18) .1191(10) -.069(5) .043(8) Uiso d . 1 . . H H13Y .9665(17) .1750(11) -.039(5) .054(8) Uiso d . 1 . . H H13Z .924(2) .1368(11) .116(6) .067(10) Uiso d . 1 . . H H14X 1.1349(16) .1754(10) -.081(5) .041(7) Uiso d . 1 . . H H14Y 1.2028(19) .1411(9) .052(5) .047(8) Uiso d . 1 . . H H14Z 1.1436(18) .1159(10) -.118(5) .053(8) Uiso d . 1 . . H H9B 1.0381(16) .2455(9) .083(4) .041(7) Uiso d . 1 . . H H10B 1.2065(13) .2516(8) .067(4) .030(6) Uiso d . 1 . . H H11B 1.2798(16) .3260(8) -.032(4) .036(6) Uiso d . 1 . . H H15B .8747(15) .3400(9) -.008(4) .039(7) Uiso d . 1 . . H H16B 1.1607(16) .4315(8) -.210(4) .036(6) Uiso d . 1 . . H H3B .8167(18) .4380(9) -.364(4) .042(7) Uiso d . 1 . . H H4B .833(2) .5055(12) -.149(6) .079(10) Uiso d . 1 . . H H5B .9456(16) .5072(10) .099(5) .049(8) Uiso d . 1 . . H H6B 1.0486(17) .4379(9) .123(5) .045(8) Uiso d . 1 . . H H13C 1.0055(17) .3807(9) -.621(5) .046(8) Uiso d . 1 . . H H13D 1.0027(18) .3230(11) -.578(5) .055(8) Uiso d . 1 . . H H13E 1.063(2) .3582(11) -.449(6) .064(10) Uiso d . 1 . . H H14C .8369(17) .3218(10) -.564(5) .046(7) Uiso d . 1 . . H H14D .8276(19) .3823(10) -.606(5) .057(9) Uiso d . 1 . . H H14E .777(2) .3599(10) -.409(6) .063(9) 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 O1A .0351(9) .0515(11) .0772(15) -.0196(8) .0018(10) .0031(12) O2A .0376(9) .0544(10) .0668(14) -.0193(8) .0138(9) -.0123(11) N1A .0238(9) .0358(10) .0310(11) -.0002(7) .0043(8) -.0007(10) C1A .0230(10) .0299(12) .0304(13) .0016(9) -.0040(9) -.0009(11) C2A .0229(11) .0311(12) .0352(13) .0021(9) -.0044(10) -.0024(11) C3A .0294(12) .0443(15) .0491(16) .0093(10) -.0008(12) -.0114(15) C4A .0475(15) .0396(15) .0594(19) .0182(12) -.0133(14) -.0060(15) C5A .0598(16) .0334(13) .0524(19) .0091(12) -.0141(15) .0029(15) C6A .0426(14) .0358(13) .0376(15) .0024(10) -.0059(11) .0045(13) C7A .0225(10) .0312(11) .0245(11) .0004(8) -.0018(9) .0028(10) C8A .0220(10) .0320(11) .0262(12) -.0018(8) -.0018(9) .0036(11) C9A .0323(12) .0277(11) .0353(14) -.0019(9) -.0007(10) -.0005(12) C10A .0304(12) .0374(13) .0430(15) .0034(10) -.0001(11) -.0035(13) C11A .0207(11) .0421(13) .0377(13) -.0016(10) .0026(10) -.0017(12) C12A .0232(10) .0344(11) .0267(11) -.0042(8) .0011(9) -.0024(11) C13A .0308(13) .0472(15) .0296(13) .0005(11) -.0043(11) .0041(14) C14A .0377(15) .0531(17) .0466(16) -.0054(12) .0155(13) -.0027(17) C15A .0249(11) .0423(14) .0338(13) -.0046(10) -.0014(11) -.0016(13) C16A .0316(12) .0398(13) .0400(14) -.0092(10) -.0006(11) -.0022(12) O1B .0282(8) .0441(10) .0739(15) -.0109(7) .0058(9) .0018(10) O2B .0285(9) .0460(10) .0748(15) -.0118(7) -.0022(9) .0043(10) N1B .0220(9) .0402(11) .0291(10) -.0019(7) -.0027(8) .0000(10) C1B .0218(10) .0292(11) .0305(12) .0024(9) .0037(9) .0000(11) C2B .0219(10) .0323(12) .0316(13) -.0008(9) .0040(10) .0037(11) C3B .0265(12) .0410(14) .0501(17) .0078(10) -.0008(12) .0098(15) C4B .0381(14) .0367(14) .064(2) .0119(11) .0121(14) .0082(15) C5B .0511(15) .0333(13) .0515(17) .0048(11) .0109(14) -.0020(14) C6B .0367(12) .0303(12) .0354(14) -.0003(10) .0016(11) -.0041(13) C7B .0236(10) .0288(11) .0236(11) .0006(8) -.0015(9) -.0043(10) C8B .0215(10) .0298(11) .0267(11) -.0016(8) -.0013(9) -.0024(11) C9B .0267(11) .0288(11) .0383(14) -.0020(9) .0006(10) -.0008(12) C10B .0274(11) .0328(12) .0467(16) .0061(10) -.0048(11) -.0015(12) C11B .0192(10) .0370(12) .0412(13) .0003(9) -.0042(10) -.0030(12) C12B .0227(10) .0314(11) .0341(12) -.0026(9) -.0024(9) -.0009(11) C13B .0334(13) .0420(14) .0313(13) .0009(11) .0059(11) -.0043(13) C14B .0332(14) .0630(18) .0475(17) -.0030(13) -.0127(14) -.0029(16) C15B .0246(10) .0365(13) .0316(13) -.0017(10) .0027(10) -.0016(12) C16B .0267(12) .0377(13) .0462(15) -.0028(10) -.0011(11) .0015(13) 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 O1A C15A . 1.194(3) ? O2A C16A . 1.211(3) ? N1A C2A . 1.402(3) ? N1A C14A . 1.458(3) ? N1A C13A . 1.463(3) ? C1A C6A . 1.382(4) ? C1A C2A . 1.416(3) ? C1A C7A . 1.495(3) ? C2A C3A . 1.405(3) ? C3A C4A . 1.377(4) ? C4A C5A . 1.366(5) ? C5A C6A . 1.393(4) ? C7A C8A . 1.403(3) ? C7A C12A . 1.404(3) ? C8A C9A . 1.386(3) ? C8A C15A . 1.482(3) ? C9A C10A . 1.379(3) ? C10A C11A . 1.373(3) ? C11A C12A . 1.395(3) ? C12A C16A . 1.480(3) ? O1B C15B . 1.198(3) ? O2B C16B . 1.213(2) ? N1B C2B . 1.410(3) ? N1B C14B . 1.448(3) ? N1B C13B . 1.459(3) ? C1B C6B . 1.392(4) ? C1B C2B . 1.409(3) ? C1B C7B . 1.492(3) ? C2B C3B . 1.403(3) ? C3B C4B . 1.373(4) ? C4B C5B . 1.383(4) ? C5B C6B . 1.383(4) ? C7B C8B . 1.398(3) ? C7B C12B . 1.410(3) ? C8B C9B . 1.389(3) ? C8B C15B . 1.483(3) ? C9B C10B . 1.384(3) ? C10B C11B . 1.375(3) ? C11B C12B . 1.396(3) ? C12B C16B . 1.479(3) ? _cod_database_code 2012090