#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007098.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_2007098 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 376 _journal_page_last 378 _publ_section_title ; meso-1-[3-(1-Hydroxy-3-butynyl)phenyl]-3-butyn-1-ol ; loop_ _publ_author_name 'Bats, Jan W.' 'Hashmi, A. Stephen K.' _chemical_formula_sum 'C14 H14 O2' _chemical_formula_weight 214.27 _symmetry_cell_setting triclinic _symmetry_space_group_name_h-m 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5162(12) _cell_length_b 8.8856(14) _cell_length_c 16.625(2) _cell_angle_alpha 81.103(11) _cell_angle_beta 82.321(14) _cell_angle_gamma 71.925(11) _cell_volume 1176.6(3) _cell_formula_units_z 4 _cell_measurement_temperature 133 _exptl_crystal_density_diffrn 1.209 _refine_ls_R_factor_obs .060 _refine_ls_wR_factor_obs .074 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 O1 .58540(10) .57170(10) -.20869(5) .0306(4) Uani ? O2 .62720(10) .58570(10) .21821(5) .0264(4) Uani ? O3 .90490(10) .40210(10) .28586(5) .0268(4) Uani ? O4 .88060(10) .43420(10) .71645(5) .0297(4) Uani ? C1 .61360(10) .66400(10) -.00288(7) .0228(5) Uani ? C2 .66080(10) .58790(10) -.07313(7) .0223(5) Uani ? C3 .78150(10) .44030(10) -.07019(7) .0255(6) Uani ? C4 .8545(2) .3730(2) .00222(8) .0265(6) Uani ? C5 .8077(2) .4499(2) .07170(8) .0258(6) Uani ? C6 .68510(10) .59700(10) .06968(7) .0228(5) Uani ? C7 .58370(10) .67490(10) -.15095(7) .0239(5) Uani ? C8 .6725(2) .7991(2) -.18940(8) .0295(6) Uani ? C9 .5935(2) .9005(2) -.26032(8) .0330(7) Uani ? C10 .5265(2) .9829(2) -.31642(9) .0408(8) Uani ? C11 .6318(2) .68900(10) .14359(7) .0246(6) Uani ? C12 .7523(2) .7817(2) .15257(8) .0293(6) Uani ? C13 .7581(2) .9028(2) .08239(8) .0307(6) Uani ? C14 .7634(2) .9989(2) .02424(9) .0334(7) Uani ? C15 .88710(10) .33700(10) .50672(8) .0236(6) Uani ? C16 .82170(10) .40040(10) .43246(7) .0240(5) Uani ? C17 .6987(2) .5476(2) .42771(8) .0282(6) Uani ? C18 .6456(2) .6271(2) .49614(8) .0282(6) Uani ? C19 .7127(2) .56240(10) .57049(8) .0266(6) Uani ? C20 .83360(10) .41520(10) .57605(7) .0231(5) Uani ? C21 .8808(2) .3049(2) .35992(8) .0261(6) Uani ? C22 .7613(2) .2122(2) .34911(8) .0302(6) Uani ? C23 .7480(2) .0955(2) .42072(9) .0319(6) Uani ? C24 .7362(2) .0028(2) .47948(9) .0338(7) Uani ? C25 .90430(10) .33100(10) .65579(7) .0237(5) Uani ? C26 .8178(2) .2040(2) .69144(8) .0296(6) Uani ? C27 .8946(2) .1021(2) .76257(8) .0328(6) Uani ? C28 .9611(2) .0188(2) .81873(9) .0411(8) Uani ? H1 .5230(10) .7700(10) -.0046(7) .026(4) Uiso ? H01 .677(2) .534(2) -.2310(8) .045(4) Uiso ? H02 .563(2) .536(2) .2134(9) .048(5) Uiso ? H3 .8150(10) .3890(10) -.1185(7) .027(4) Uiso ? H03 .818(2) .4600(10) .2704(8) .040(4) Uiso ? H4 .947(2) .269(2) .0040(8) .042(4) Uiso ? H04 .951(2) .486(2) .7095(9) .058(5) Uiso ? H5 .860(2) .4050(10) .1230(8) .034(4) Uiso ? H7 .4650(10) .7350(10) -.1369(8) .033(4) Uiso ? H8B .7910(10) .7410(10) -.2052(7) .028(4) Uiso ? H8A .679(2) .860(2) -.1515(9) .055(5) Uiso ? H10 .476(2) 1.040(2) -.3606(9) .067(6) Uiso ? H11 .5180(10) .7720(10) .1384(7) .017(3) Uiso ? H12A .7210(10) .8360(10) .2028(7) .028(4) Uiso ? H12B .868(2) .697(2) .1569(9) .053(5) Uiso ? H14 .772(2) 1.074(2) -.0212(9) .048(5) Uiso ? H15 .9760(10) .2340(10) .5103(7) .028(4) Uiso ? H17 .651(2) .589(2) .3761(8) .042(4) Uiso ? H18 .552(2) .733(2) .4942(8) .045(4) Uiso ? H19 .6740(10) .6200(10) .6190(8) .031(4) Uiso ? H21 .9890(10) .2170(10) .3696(7) .026(4) Uiso ? H22B .647(2) .296(2) .3428(8) .044(4) Uiso ? H22A .792(2) .157(2) .2984(8) .042(4) Uiso ? H24 .722(2) -.065(2) .5254(9) .046(5) Uiso ? H25 1.0210(10) .2810(10) .6470(7) .028(4) Uiso ? H26B .815(2) .145(2) .6544(8) .046(5) Uiso ? H26A .698(2) .2600(10) .7077(8) .032(4) Uiso ? H28 1.013(2) -.042(2) .8624(9) .065(5) Uiso ? 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 .0295(4) .0400(5) .0242(4) -.0158(3) -.0005(3) -.0110(4) O2 .0319(4) .0327(4) .0178(4) -.0177(3) -.0027(3) .0003(3) O3 .0289(4) .0341(5) .0195(4) -.0132(3) -.0026(3) .0012(4) O4 .0334(4) .0363(4) .0216(4) -.0186(3) .0007(3) -.0094(4) C1 .0241(5) .0231(6) .0212(6) -.0081(4) -.0005(5) -.0017(5) C2 .0224(5) .0244(5) .0203(5) -.0123(4) -.0002(4) -.0017(5) C3 .0282(5) .0273(6) .0216(6) -.0105(4) .0036(5) -.0055(5) C4 .0274(6) .0234(6) .0289(6) -.0052(5) .0007(5) -.0012(5) C5 .0280(5) .0266(6) .0230(6) -.0096(4) -.0037(5) .0038(5) C6 .0259(5) .0247(5) .0185(5) -.0115(4) .0000(4) -.0014(5) C7 .0250(5) .0290(6) .0189(5) -.0101(4) -.0008(4) -.0053(5) C8 .0378(6) .0321(6) .0211(6) -.0175(4) -.0049(5) -.0011(5) C9 .0420(7) .0356(7) .0241(6) -.0172(5) -.0017(5) -.0012(6) C10 .0534(8) .0455(8) .0279(7) -.0189(6) -.0095(6) .0068(7) C11 .0297(6) .0265(6) .0189(6) -.0093(4) -.0007(5) -.0008(5) C12 .0332(6) .0299(6) .0254(6) -.0128(5) -.0014(5) -.0034(5) C13 .0319(6) .0264(6) .0344(7) -.0104(5) .0026(5) -.0071(5) C14 .0330(7) .0266(7) .0424(8) -.0078(5) .0000(6) .0023(6) C15 .0254(5) .0231(6) .0225(6) -.0077(4) -.0007(5) -.0009(5) C16 .0281(5) .0237(6) .0209(6) -.0114(4) -.0019(5) -.0010(5) C17 .0312(6) .0282(6) .0255(6) -.0115(4) -.0055(5) .0029(5) C18 .0286(6) .0245(6) .0320(7) -.0049(5) -.0003(5) .0000(6) C19 .0279(6) .0266(6) .0254(6) -.0090(4) .0029(5) -.0057(5) C20 .0231(5) .0264(6) .0201(5) -.0120(4) -.0005(4) -.0021(5) C21 .0317(6) .0279(6) .0200(6) -.0095(5) -.0017(5) -.0014(5) C22 .0357(6) .0302(6) .0255(6) -.0131(5) -.0018(5) -.0023(5) C23 .0331(6) .0275(6) .0355(7) -.0105(5) .0036(6) -.0074(6) C24 .0330(6) .0295(7) .0396(8) -.0087(5) -.0011(6) .0033(6) C25 .0258(5) .0280(6) .0185(5) -.0103(4) -.0001(5) -.0049(5) C26 .0386(6) .0320(6) .0210(6) -.0186(4) -.0042(5) -.0021(5) C27 .0435(7) .0338(6) .0241(6) -.0190(5) -.0012(5) -.0021(5) C28 .0540(8) .0451(8) .0286(7) -.0213(6) -.0083(6) .0060(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C7 1.422(2) ? O2 C11 1.4280(10) ? O3 C21 1.4200(10) ? O4 C25 1.420(2) ? C1 C2 1.391(2) ? C1 C6 1.389(2) ? C2 C3 1.3910(10) ? C2 C7 1.519(2) ? C3 C4 1.393(2) ? C4 C5 1.383(2) ? C5 C6 1.397(2) ? C6 C11 1.522(2) ? C7 C8 1.539(2) ? C8 C9 1.470(2) ? C9 C10 1.185(2) ? C11 C12 1.535(2) ? C12 C13 1.467(2) ? C13 C14 1.193(2) ? C15 C16 1.388(2) ? C15 C20 1.390(2) ? C16 C17 1.398(2) ? C16 C21 1.522(2) ? C17 C18 1.382(2) ? C18 C19 1.396(2) ? C19 C20 1.390(2) ? C20 C25 1.519(2) ? C21 C22 1.537(2) ? C22 C23 1.470(2) ? C23 C24 1.191(2) ? C25 C26 1.536(2) ? C26 C27 1.467(2) ? C27 C28 1.186(2) ?