#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011509.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_2011509 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1359 _journal_page_last 1360 _publ_section_title ; Racemic 1,2-diphenylbut-3-yn-2-ol ; loop_ _publ_author_name 'Madhavi, N. N. Laxmi' 'Desiraju, Gautam R.' 'Bilton, Clair' 'Howard, Judith A.K.' 'Allen, Frank H.' _chemical_formula_moiety 'C16 H14 O' _chemical_formula_sum 'C16 H14 O' _chemical_formula_weight 222.27 _symmetry_cell_setting 'tetragonal' _symmetry_space_group_name_H-M 'P -4' _symmetry_space_group_name_Hall 'P -4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' _cell_length_a 19.8403(4) _cell_length_b 19.8403(4) _cell_length_c 6.5068(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2561.32(11) _cell_formula_units_Z 8 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.153 _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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .21822(7) .46964(7) .8364(3) .0392(3) Uani d . 1 . . C H1 .2509(9) .5052(9) .900(3) .041(4) Uiso d . 1 . . H C2 .16227(8) .44983(8) .9514(3) .0527(4) Uani d . 1 . . C H2 .1552(11) .4713(11) 1.092(4) .068(6) Uiso d . 1 . . H C3 .11804(8) .40265(9) .8754(4) .0603(6) Uani d . 1 . . C H3 .0769(13) .3921(12) .957(4) .082(7) Uiso d . 1 . . H O17 .41054(4) .45812(4) .46004(12) .02360(16) Uani d . 1 . . O H17 .4465(10) .4396(10) .490(3) .050(5) Uiso d . 1 . . H C4 .12970(8) .37424(9) .6856(4) .0602(6) Uani d . 1 . . C H4 .0965(13) .3396(13) .637(4) .087(7) Uiso d . 1 . . H C5 .18615(7) .39275(8) .5693(3) .0438(4) Uani d . 1 . . C H5 .1923(10) .3747(10) .437(4) .057(6) Uiso d . 1 . . H C6 .23112(6) .44083(6) .6444(2) .0307(3) Uani d . 1 . . C C7 .29237(6) .46152(6) .5211(2) .0264(2) Uani d . 1 . . C H7A .2855(8) .4480(8) .379(3) .034(4) Uiso d . 1 . . H H7B .2982(7) .5097(7) .533(2) .020(3) Uiso d . 1 . . H C8 .35937(5) .42824(6) .59185(17) .0217(2) Uani d . 1 . . C C9 .35902(5) .35153(6) .56278(19) .0232(2) Uani d . 1 . . C C10 .36906(7) .30716(6) .7265(2) .0313(3) Uani d . 1 . . C H10 .3740(8) .3252(8) .859(3) .031(4) Uiso d . 1 . . H C11 .37064(9) .23780(7) .6934(2) .0409(3) Uani d . 1 . . C H11 .3786(9) .2074(9) .804(3) .044(5) Uiso d . 1 . . H C12 .36180(8) .21190(7) .4967(3) .0401(3) Uani d . 1 . . C H12 .3630(9) .1620(9) .475(3) .048(5) Uiso d . 1 . . H C13 .35187(7) .25563(7) .3332(2) .0359(3) Uani d . 1 . . C H13 .3452(9) .2384(8) .199(3) .038(4) Uiso d . 1 . . H C14 .35057(7) .32492(7) .3653(2) .0308(3) Uani d . 1 . . C H14 .3447(8) .3537(8) .254(3) .036(4) Uiso d . 1 . . H C15 .37452(6) .44728(6) .80705(18) .0251(2) Uani d . 1 . . C C16 .38816(7) .46420(7) .9763(2) .0332(3) Uani d . 1 . . C H16 .3986(8) .4755(8) 1.111(3) .033(4) Uiso d . 1 . . H C21 .30482(7) -.00230(7) -.2367(2) .0358(3) Uani d . 1 . . C H21 .2763(8) -.0288(8) -.329(3) .037(4) Uiso d . 1 . . H C22 .36896(8) .01618(8) -.3045(3) .0439(3) Uani d . 1 . . C H22 .3829(9) -.0001(9) -.441(3) .046(5) Uiso d . 1 . . H C23 .41138(7) .05300(8) -.1773(3) .0432(3) Uani d . 1 . . C H23 .4542(10) .0646(10) -.224(3) .056(5) Uiso d . 1 . . H O37 .09534(4) .01939(4) .06350(13) .02451(17) Uani d . 1 . . O H37 .0658(9) .0468(9) .036(3) .041(5) Uiso d . 1 . . H C24 .38938(7) .07277(7) .0143(3) .0410(3) Uani d . 1 . . C H24 .4199(10) .0993(10) .100(3) .055(5) Uiso d . 1 . . H C25 .32488(7) .05526(7) .0810(2) .0330(3) Uani d . 1 . . C H25 .3062(9) .0667(9) .215(3) .044(4) Uiso d . 1 . . H C26 .28189(6) .01699(6) -.0429(2) .0262(2) Uani d . 1 . . C C27 .21299(6) -.00289(6) .0347(2) .0250(2) Uani d . 1 . . C H27A .2042(7) -.0497(8) .007(2) .027(3) Uiso d . 1 . . H H27B .2103(7) .0006(7) .185(2) .027(4) Uiso d . 1 . . H C28 .15407(5) .04001(6) -.05373(18) .0229(2) Uani d . 1 . . C C29 .16810(5) .11519(6) -.02152(19) .0245(2) Uani d . 1 . . C C30 .18842(7) .15653(6) -.1831(2) .0312(3) Uani d . 1 . . C H30 .1922(9) .1366(9) -.319(3) .045(5) Uiso d . 1 . . H C31 .20312(8) .22435(7) -.1465(3) .0386(3) Uani d . 1 . . C H31 .2179(8) .2499(9) -.257(3) .040(4) Uiso d . 1 . . H C32 .19832(7) .25071(7) .0494(3) .0393(3) Uani d . 1 . . C H32 .2059(8) .2970(9) .077(3) .037(4) Uiso d . 1 . . H C33 .17860(7) .20979(7) .2112(2) .0366(3) Uani d . 1 . . C H33 .1740(9) .2274(9) .356(3) .042(4) Uiso d . 1 . . H C34 .16351(6) .14189(6) .1773(2) .0299(3) Uani d . 1 . . C H34 .1491(7) .1125(8) .294(2) .029(4) Uiso d . 1 . . H C35 .14079(6) .02311(6) -.27243(19) .0261(2) Uani d . 1 . . C C36 .12443(7) .00655(7) -.4409(2) .0318(3) Uani d . 1 . . C H36 .1118(9) -.0026(9) -.570(3) .045(5) 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 C1 .0340(7) .0312(7) .0525(9) .0060(5) .0141(6) .0047(6) C2 .0443(8) .0437(8) .0702(12) .0154(7) .0275(8) .0178(8) C3 .0329(8) .0475(9) .1004(17) .0077(7) .0215(9) .0308(10) O17 .0221(4) .0257(4) .0230(4) -.0003(3) .0020(3) .0021(3) C4 .0280(7) .0423(9) .1102(17) -.0083(6) -.0065(9) .0215(10) C5 .0291(7) .0355(7) .0668(11) -.0025(5) -.0086(7) .0067(7) C6 .0222(5) .0252(6) .0447(7) .0038(4) .0019(5) .0075(5) C7 .0236(5) .0258(5) .0296(6) .0016(4) -.0008(4) .0023(5) C8 .0214(5) .0232(5) .0207(5) -.0006(4) .0012(4) .0005(4) C9 .0198(5) .0236(5) .0264(6) -.0007(4) .0015(4) -.0015(4) C10 .0406(7) .0261(6) .0271(6) .0000(5) .0073(5) .0017(5) C11 .0539(9) .0265(6) .0422(8) -.0010(6) .0120(7) .0068(6) C12 .0408(7) .0254(6) .0541(9) -.0048(5) .0095(6) -.0056(6) C13 .0349(7) .0346(7) .0382(7) -.0019(5) -.0024(5) -.0114(6) C14 .0314(6) .0308(6) .0301(6) .0002(5) -.0044(5) -.0037(5) C15 .0256(5) .0240(5) .0257(6) -.0004(4) .0019(4) .0015(4) C16 .0415(7) .0335(6) .0245(6) -.0030(5) -.0003(5) -.0015(5) C21 .0306(6) .0382(7) .0386(7) -.0012(5) -.0003(5) -.0042(6) C22 .0372(7) .0466(8) .0479(9) -.0009(6) .0110(6) -.0019(7) C23 .0289(7) .0375(7) .0632(10) -.0042(5) .0063(7) .0010(7) O37 .0225(4) .0249(4) .0262(4) .0007(3) .0004(3) .0019(3) C24 .0302(6) .0339(7) .0588(10) -.0060(5) -.0054(6) -.0029(6) C25 .0297(6) .0298(6) .0395(7) -.0001(5) -.0036(5) -.0020(5) C26 .0236(5) .0222(5) .0327(6) .0027(4) -.0030(5) .0031(5) C27 .0236(5) .0233(5) .0280(6) .0009(4) -.0019(4) .0032(4) C28 .0222(5) .0230(5) .0234(5) -.0004(4) -.0003(4) .0008(4) C29 .0202(5) .0233(5) .0300(6) .0012(4) -.0034(4) .0010(4) C30 .0323(6) .0276(6) .0336(7) -.0014(5) -.0009(5) .0034(5) C31 .0389(7) .0280(6) .0490(8) -.0048(5) -.0035(6) .0097(6) C32 .0378(7) .0230(6) .0572(9) -.0029(5) -.0124(6) -.0001(6) C33 .0376(7) .0317(7) .0404(7) .0016(5) -.0103(6) -.0077(6) C34 .0292(6) .0277(6) .0328(7) .0010(5) -.0044(5) -.0010(5) C35 .0251(5) .0248(5) .0283(6) -.0012(4) .0002(4) .0018(4) C36 .0349(6) .0350(6) .0256(6) -.0037(5) -.0012(5) .0005(5) 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 C1 C2 . 1.395(2) no C1 C6 . 1.398(2) no C1 H1 . 1.044(18) no C2 C3 . 1.375(3) no C2 H2 . 1.02(2) no C3 C4 . 1.377(3) no C3 H3 . 1.00(3) no O17 C8 . 1.4552(13) no O17 H17 . .83(2) no C4 C5 . 1.401(3) no C4 H4 . 1.00(3) no C5 C6 . 1.394(2) no C5 H5 . .94(2) no C6 C7 . 1.5129(17) no C7 C8 . 1.5539(16) yes C7 H7A . .975(17) no C7 H7B . .966(14) no C8 C15 . 1.4812(16) yes C8 C9 . 1.5337(16) no C9 C10 . 1.3964(17) no C9 C14 . 1.3995(18) no C10 C11 . 1.3931(19) no C10 H10 . .941(18) no C11 C12 . 1.390(2) no C11 H11 . .950(19) no C12 C13 . 1.387(2) no C12 H12 . 1.000(18) no C13 C14 . 1.3907(19) no C13 H13 . .950(18) no C14 H14 . .931(18) no C15 C16 . 1.1828(18) yes C16 H16 . .926(17) no C21 C26 . 1.394(2) no C21 C22 . 1.396(2) no C21 H21 . .977(17) no C22 C23 . 1.388(2) no C22 H22 . .98(2) no C23 C24 . 1.378(2) no C23 H23 . .93(2) no O37 C28 . 1.4516(14) no O37 H37 . .820(18) no C24 C25 . 1.395(2) no C24 H24 . .98(2) no C25 C26 . 1.3978(18) no C25 H25 . .974(19) no C26 C27 . 1.5100(16) no C27 C28 . 1.5564(16) yes C27 H27A . .961(15) no C27 H27B . .979(15) no C28 C35 . 1.4856(17) yes C28 C29 . 1.5318(16) no C29 C30 . 1.3931(18) no C29 C34 . 1.4007(18) no C30 C31 . 1.3971(19) no C30 H30 . .97(2) no C31 C32 . 1.382(2) no C31 H31 . .930(19) no C32 C33 . 1.385(2) no C32 H32 . .948(17) no C33 C34 . 1.3976(19) no C33 H33 . 1.01(2) no C34 H34 . .998(16) no C35 C36 . 1.1893(18) yes C36 H36 . .90(2) no _cod_database_code 2011509