#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011208.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_2011208 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1046 _journal_page_last 1047 _publ_section_title ; 2,4-Bis(\a,\a-dimethylbenzyl)phenol ; loop_ _publ_author_name 'Bryan, Jeffrey C.' _chemical_name_common ; 2,4-bis(\a,\a-dimethylbenzyl)phenol ; _chemical_formula_moiety 'C24 H26 O' _chemical_formula_sum 'C24 H26 O' _chemical_formula_structural 'C24 H26 O' _chemical_formula_weight 330.4 _chemical_melting_point '63-65' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 6.1716(9) _cell_length_b 11.7924(14) _cell_length_c 13.2197(14) _cell_angle_alpha 97.731(10) _cell_angle_beta 97.109(12) _cell_angle_gamma 97.353(12) _cell_volume 935.7(2) _cell_formula_units_Z 2 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.17 _diffrn_ambient_temperature 173(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_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol O .0934(2) .45563(10) .40796(9) .0371(4) Uani 1.000 O C1 .2585(2) .53809(12) .39012(11) .0267(4) Uani 1.000 C C2 .3097(2) .54428(12) .29059(11) .0235(4) Uani 1.000 C C3 .4705(2) .63486(12) .27953(11) .0235(4) Uani 1.000 C C4 .5773(2) .71780(12) .36163(11) .0257(4) Uani 1.000 C C5 .5253(3) .70564(13) .45935(12) .0312(5) Uani 1.000 C C6 .3689(3) .61682(14) .47360(12) .0317(5) Uani 1.000 C C7 .1845(2) .45797(12) .19757(11) .0256(4) Uani 1.000 C C8 -.0524(3) .48571(14) .17804(13) .0347(5) Uani 1.000 C C9 .2889(3) .46927(13) .09881(11) .0335(5) Uani 1.000 C C11 .1919(2) .33335(12) .21881(10) .0244(4) Uani 1.000 C C12 .0048(2) .24976(13) .20398(12) .0301(5) Uani 1.000 C C13 .0203(3) .13785(13) .22261(13) .0357(5) Uani 1.000 C C14 .2219(3) .10721(13) .25672(13) .0352(5) Uani 1.000 C C15 .4100(3) .18852(13) .27083(12) .0323(5) Uani 1.000 C C16 .3940(2) .30020(13) .25193(11) .0272(5) Uani 1.000 C C17 .7545(2) .81724(12) .34845(12) .0280(4) Uani 1.000 C C18 .7123(3) .93286(14) .40797(13) .0392(5) Uani 1.000 C C19 .9791(3) .7918(2) .39688(14) .0405(6) Uani 1.000 C C21 .7518(2) .83103(12) .23504(12) .0267(4) Uani 1.000 C C22 .5684(3) .86590(13) .18112(12) .0323(5) Uani 1.000 C C23 .5614(3) .88164(15) .07913(14) .0426(6) Uani 1.000 C C24 .7379(3) .8622(2) .02727(14) .0470(6) Uani 1.000 C C25 .9186(3) .82708(15) .07850(14) .0442(6) Uani 1.000 C C26 .9260(3) .81138(13) .18067(13) .0339(5) Uani 1.000 C H1 .052(7) .467(4) .475(3) .056 Uiso .500 H H2 .093(7) .380(4) .361(3) .056 Uiso .500 H H3 .5088 .64014 .21272 .028 Uiso 1.000 H H5 .5986 .75936 .51725 .037 Uiso 1.000 H H6 .3366 .60960 .54107 .038 Uiso 1.000 H H8A -.0484 .5654 .1639 .052 Uiso 1.000 H H8B -.1245 .4772 .2392 .052 Uiso 1.000 H H8C -.1353 .4323 .1186 .052 Uiso 1.000 H H9A .4439 .4578 .1107 .050 Uiso 1.000 H H9B .2801 .5465 .0805 .050 Uiso 1.000 H H9C .2091 .4107 .0423 .050 Uiso 1.000 H H12 -.1353 .26971 .18080 .036 Uiso 1.000 H H13 -.1088 .08194 .21179 .043 Uiso 1.000 H H14 .2316 .03084 .27043 .042 Uiso 1.000 H H15 .5498 .16786 .29343 .039 Uiso 1.000 H H16 .5241 .35538 .26184 .033 Uiso 1.000 H H18A .7279 .9286 .4820 .059 Uiso 1.000 H H18B .5626 .9469 .3843 .059 Uiso 1.000 H H18C .8197 .9963 .3953 .059 Uiso 1.000 H H19A .9746 .7843 .4696 .061 Uiso 1.000 H H19B 1.0944 .8553 .3920 .061 Uiso 1.000 H H19C 1.0115 .7195 .3600 .061 Uiso 1.000 H H22 .4456 .87910 .21551 .039 Uiso 1.000 H H23 .4351 .90587 .04451 .051 Uiso 1.000 H H24 .7340 .8730 -.04283 .056 Uiso 1.000 H H25 1.0403 .81338 .04341 .053 Uiso 1.000 H H26 1.0527 .78665 .21441 .041 Uiso 1.000 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 O .0391(7) .0342(6) .0376(6) -.0047(5) .0146(5) .0056(5) C1 .0267(8) .0242(7) .0298(8) .0024(6) .0051(6) .0071(6) C2 .0241(7) .0193(7) .0266(7) .0036(6) .0009(6) .0041(6) C3 .0239(7) .0220(7) .0242(7) .0032(6) .0022(6) .0039(6) C4 .0236(7) .0231(7) .0290(8) .0036(6) -.0010(6) .0027(6) C5 .0339(8) .0293(8) .0262(8) .0007(6) -.0018(6) -.0011(6) C6 .0361(9) .0354(9) .0231(7) .0022(7) .0037(6) .0059(6) C7 .0264(8) .0216(7) .0265(7) -.0017(6) -.0007(6) .0047(6) C8 .0305(8) .0275(8) .0428(9) .0019(6) -.0070(7) .0070(7) C9 .0442(9) .0262(8) .0251(8) -.0071(7) -.0002(7) .0021(6) C11 .0269(8) .0227(7) .0220(7) .0002(6) .0039(6) .0011(6) C12 .0264(8) .0242(8) .0378(9) -.0008(6) .0051(6) .0021(6) C13 .0355(9) .0241(8) .0461(10) -.0044(7) .0119(7) .0036(7) C14 .0459(10) .0227(8) .0393(9) .0069(7) .0114(7) .0064(7) C15 .0343(9) .0315(8) .0321(8) .0092(7) .0040(7) .0049(6) C16 .0267(8) .0261(8) .0269(8) -.0010(6) .0033(6) .0026(6) C17 .0236(7) .0233(7) .0336(8) .0000(6) -.0004(6) -.0011(6) C18 .0458(10) .0255(8) .0421(10) -.0017(7) .0074(8) -.0045(7) C19 .0297(9) .0408(10) .0457(10) -.0010(7) -.0067(7) .0043(8) C21 .0245(7) .0154(7) .0369(8) -.0040(5) .0034(6) .0002(6) C22 .0272(8) .0264(8) .0430(9) .0002(6) .0055(7) .0074(7) C23 .0412(10) .0373(9) .0466(10) -.0039(8) -.0030(8) .0142(8) C24 .0575(12) .0429(10) .0362(10) -.0114(9) .0100(9) .0052(8) C25 .0442(10) .0383(10) .0473(11) -.0056(8) .0194(8) -.0044(8) C26 .0293(8) .0229(8) .0465(10) -.0013(6) .0075(7) -.0020(7) 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 O C1 . . 1.3809(18) yes O H1 . . .95(4) yes O H2 . . 1.02(4) yes C1 C2 . . 1.400(2) no C1 C6 . . 1.386(2) no C2 C7 . . 1.540(2) no C2 C3 . . 1.3978(19) no C3 C4 . . 1.393(2) no C4 C17 . . 1.5412(19) no C4 C5 . . 1.390(2) no C5 C6 . . 1.380(2) no C7 C11 . . 1.538(2) no C7 C8 . . 1.537(2) no C7 C9 . . 1.540(2) no C11 C16 . . 1.3914(18) no C11 C12 . . 1.394(2) no C12 C13 . . 1.388(2) no C13 C14 . . 1.379(3) no C14 C15 . . 1.384(2) no C15 C16 . . 1.386(2) no C17 C19 . . 1.536(2) no C17 C18 . . 1.549(2) no C17 C21 . . 1.528(2) no C21 C26 . . 1.392(2) no C21 C22 . . 1.399(2) no C22 C23 . . 1.382(2) no C23 C24 . . 1.384(3) no C24 C25 . . 1.371(3) no C25 C26 . . 1.384(2) no C3 H3 . . .95 no C5 H5 . . .95 no C6 H6 . . .95 no C8 H8A . . .98 no C8 H8B . . .98 no C8 H8C . . .98 no C9 H9A . . .98 no C9 H9B . . .98 no C9 H9C . . .98 no C12 H12 . . .95 no C13 H13 . . .95 no C14 H14 . . .95 no C15 H15 . . .95 no C16 H16 . . .95 no C18 H18A . . .98 no C18 H18B . . .98 no C18 H18C . . .98 no C19 H19A . . .98 no C19 H19B . . .98 no C19 H19C . . .98 no C22 H22 . . .95 no C23 H23 . . .95 no C24 H24 . . .95 no C25 H25 . . .95 no C26 H26 . . .95 no