#------------------------------------------------------------------------------ #$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006444.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_2006444 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1341 _journal_page_last 1343 _publ_section_title ; A Highly Strained Tertiary Alcohol: anti-Di(1-adamantyl)[2,5-di(isopropyl)phenyl]methanol ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Vaissermann, Jacqueline' 'Lomas, John S.' _chemical_formula_moiety ' (C3H7)2-C6H3-(C10H15)2-COH ' _chemical_formula_sum 'C33 H48 O' _[local]_cod_chemical_formula_sum_orig ' C33 H48 O ' _chemical_formula_iupac 'C33 H48 O' _chemical_formula_weight 460.75 _chemical_melting_point 230-231\%C _symmetry_cell_setting 'monoclinic ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 11.081(3) _cell_length_b 15.147(8) _cell_length_c 15.668(8) _cell_angle_alpha 90 _cell_angle_beta 96.14(3) _cell_angle_gamma 90 _cell_volume 2615(2) _cell_formula_units_Z 4 _cell_measurement_temperature 203 _exptl_crystal_density_diffrn 1.17 _diffrn_ambient_temperature '203 K' 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_occupancy O11 .9356(2) .5024(2) .07200(10) .0272 Uani 1.0000 C1 .7657(3) .5209(2) .1513(2) .0252 Uani 1.0000 C2 .6865(3) .5448(2) .2125(2) .0280 Uani 1.0000 C3 .5694(3) .5070(3) .2047(3) .0395 Uani 1.0000 C4 .5292(3) .4482(3) .1421(3) .0404 Uani 1.0000 C5 .6056(3) .4231(2) .0815(2) .0315 Uani 1.0000 C6 .7206(3) .4589(2) .0891(2) .0292 Uani 1.0000 C10 .9011(3) .5521(2) .1441(2) .0226 Uani 1.0000 C20 .7073(3) .6080(2) .2889(2) .0308 Uani 1.0000 C21 .6146(4) .6839(3) .2834(3) .0429 Uani 1.0000 C22 .7060(4) .5607(3) .3750(2) .0365 Uani 1.0000 C50 .5615(3) .3558(3) .0136(3) .0365 Uani 1.0000 C51 .6392(4) .3498(3) -.0606(3) .0452 Uani 1.0000 C52 .5492(5) .2661(3) .0540(3) .0554 Uani 1.0000 C101 .9036(3) .6533(2) .1114(2) .0244 Uani 1.0000 C102 1.0315(3) .6799(3) .0889(3) .0334 Uani 1.0000 C103 1.0317(3) .7721(3) .0498(3) .0359 Uani 1.0000 C104 .9458(4) .7732(3) -.0328(3) .0415 Uani 1.0000 C105 .8177(4) .7534(3) -.0109(2) .0386 Uani 1.0000 C106 .7791(4) .8211(3) .0520(3) .0378 Uani 1.0000 C107 .8662(3) .8173(2) .1336(2) .0323 Uani 1.0000 C108 .8636(3) .7243(2) .1725(2) .0297 Uani 1.0000 C109 .8162(3) .6606(2) .0281(2) .0328 Uani 1.0000 C110 .9941(4) .8395(3) .1129(3) .0386 Uani 1.0000 C201 .9964(3) .5184(2) .2227(2) .0271 Uani 1.0000 C202 1.1230(3) .4986(3) .1931(2) .0348 Uani 1.0000 C203 1.2116(3) .4596(3) .2652(3) .0379 Uani 1.0000 C204 1.2298(4) .5230(3) .3406(3) .0425 Uani 1.0000 C205 1.1067(4) .5400(3) .3726(2) .0363 Uani 1.0000 C206 1.0552(4) .4528(3) .4016(2) .0397 Uani 1.0000 C207 1.0388(4) .3901(3) .3264(3) .0384 Uani 1.0000 C208 .9498(3) .4291(2) .2558(2) .0323 Uani 1.0000 C209 1.0197(3) .5808(2) .3003(2) .0320 Uani 1.0000 C210 1.1602(4) .3721(3) .2942(3) .0397 Uani 1.0000 H11 1.0228 .5210 .0831 .046 Uiso 1.0000 H31 .5114 .5366 .2558 .046 Uiso 1.0000 H41 .4348 .4109 .1463 .046 Uiso 1.0000 H61 .7718 .4465 .0437 .046 Uiso 1.0000 H201 .7839 .6370 .2884 .046 Uiso 1.0000 H211 .6039 .7026 .2270 .046 Uiso 1.0000 H212 .5281 .6593 .2944 .046 Uiso 1.0000 H213 .6476 .7207 .3312 .046 Uiso 1.0000 H221 .7237 .5990 .4261 .046 Uiso 1.0000 H222 .6313 .5404 .3785 .046 Uiso 1.0000 H223 .7750 .5111 .3816 .046 Uiso 1.0000 H501 .4863 .3848 -.0132 .046 Uiso 1.0000 H511 .7248 .3184 -.0371 .046 Uiso 1.0000 H512 .6538 .4084 -.0783 .046 Uiso 1.0000 H513 .5995 .3144 -.1116 .046 Uiso 1.0000 H521 .5122 .2225 .0166 .046 Uiso 1.0000 H522 .5039 .2754 .1032 .046 Uiso 1.0000 H523 .6439 .2475 .0740 .046 Uiso 1.0000 H1021 1.0884 .6814 .1401 .046 Uiso 1.0000 H1022 1.0556 .6408 .0462 .046 Uiso 1.0000 H1031 1.1086 .7843 .0362 .046 Uiso 1.0000 H1041 .9622 .7283 -.0787 .046 Uiso 1.0000 H1042 .9431 .8268 -.0615 .046 Uiso 1.0000 H1051 .7661 .7546 -.0639 .046 Uiso 1.0000 H1061 .7778 .8721 .0333 .046 Uiso 1.0000 H1062 .6939 .8095 .0664 .046 Uiso 1.0000 H1071 .8419 .8600 .1784 .046 Uiso 1.0000 H1081 .9099 .7255 .2280 .046 Uiso 1.0000 H1082 .7799 .7146 .1785 .046 Uiso 1.0000 H1091 .8360 .6196 -.0147 .046 Uiso 1.0000 H1092 .7371 .6519 .0356 .046 Uiso 1.0000 H1101 .9875 .8969 .0914 .046 Uiso 1.0000 H1102 1.0553 .8325 .1693 .046 Uiso 1.0000 H2021 1.1091 .4474 .1415 .046 Uiso 1.0000 H2022 1.1636 .5612 .1697 .046 Uiso 1.0000 H2031 1.2833 .4475 .2449 .046 Uiso 1.0000 H2041 1.2934 .5011 .3897 .046 Uiso 1.0000 H2042 1.2647 .5802 .3246 .046 Uiso 1.0000 H2051 1.1125 .5817 .4210 .046 Uiso 1.0000 H2061 .9751 .4692 .4244 .046 Uiso 1.0000 H2062 1.1107 .4302 .4527 .046 Uiso 1.0000 H2071 1.0051 .3418 .3440 .046 Uiso 1.0000 H2081 .8714 .4411 .2812 .046 Uiso 1.0000 H2082 .9385 .3899 .2077 .046 Uiso 1.0000 H2091 1.0582 .6294 .2759 .046 Uiso 1.0000 H2092 .9421 .5983 .3238 .046 Uiso 1.0000 H2101 1.2119 .3524 .3399 .046 Uiso 1.0000 H2102 1.1544 .3273 .2405 .046 Uiso 1.0000 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 O11 .0280(10) .0360(10) .0240(10) -.0050(10) .0050(10) -.0100(10) C1 .025(2) .025(2) .025(2) -.0010(10) .0020(10) -.0020(10) C2 .031(2) .027(2) .028(2) .0020(10) .0070(10) -.001(2) C3 .032(2) .052(2) .041(2) -.001(2) .011(2) -.003(2) C4 .031(2) .050(2) .047(2) -.009(2) .008(2) -.007(2) C5 .028(2) .032(2) .035(2) .0010(10) .001(2) -.002(2) C6 .029(2) .031(2) .030(2) -.0020(10) .0070(10) -.004(2) C10 .027(2) .027(2) .019(2) .0000(10) .0050(10) -.0080(10) C20 .035(2) .032(2) .032(2) .006(2) .013(2) -.003(2) C21 .046(2) .047(3) .043(2) .011(2) .014(2) -.002(2) C22 .048(2) .041(2) .028(2) -.002(2) .013(2) .000(2) C50 .029(2) .037(2) .047(2) -.005(2) -.004(2) -.007(2) C51 .058(3) .050(3) .044(2) -.016(2) .006(2) -.022(2) C52 .092(4) .036(3) .062(3) -.022(2) .006(3) -.009(2) C101 .025(2) .027(2) .021(2) .0010(10) .0010(10) .0030(10) C102 .026(2) .036(2) .042(2) -.002(2) .008(2) .001(2) C103 .030(2) .042(2) .047(2) -.003(2) .014(2) .012(2) C104 .059(3) .043(2) .039(2) -.001(2) .020(2) .013(2) C105 .042(2) .046(2) .031(2) -.001(2) -.003(2) .008(2) C106 .041(2) .034(2) .044(2) .003(2) .005(2) .012(2) C107 .036(2) .029(2) .034(2) .003(2) .006(2) .002(2) C108 .029(2) .036(2) .025(2) .000(2) .0020(10) .000(2) C109 .033(2) .037(2) .029(2) -.003(2) -.001(2) .001(2) C110 .038(2) .028(2) .055(3) -.002(2) .005(2) .007(2) C201 .026(2) .025(2) .030(2) .0000(10) .0020(10) -.003(2) C202 .029(2) .041(2) .037(2) .004(2) .003(2) .000(2) C203 .029(2) .044(2) .044(2) .008(2) .004(2) .003(2) C204 .036(2) .039(2) .057(3) .000(2) -.010(2) -.001(2) C205 .042(2) .039(2) .035(2) .006(2) -.010(2) -.013(2) C206 .043(2) .052(3) .031(2) .013(2) -.001(2) .006(2) C207 .041(2) .031(2) .046(2) -.002(2) .000(2) .008(2) C208 .031(2) .028(2) .038(2) .0000(10) .000(2) .001(2) C209 .035(2) .032(2) .031(2) .001(2) -.002(2) -.007(2) C210 .043(2) .032(2) .051(3) .012(2) -.005(2) .001(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 O11 C10 . . 1.443(4) no O11 H11 . . 1.003 no C1 C2 . . 1.414(5) yes C1 C6 . . 1.407(5) no C1 C10 . . 1.588(4) yes C2 C3 . . 1.411(5) no C2 C20 . . 1.531(5) no C3 C4 . . 1.364(6) no C3 H31 . . 1.169 no C4 C5 . . 1.391(5) no C4 H41 . . 1.197 no C5 C6 . . 1.378(5) no C5 C50 . . 1.515(5) no C6 H61 . . .974 no C10 C101 . . 1.617(5) yes C10 C201 . . 1.617(5) yes C20 C21 . . 1.539(5) no C20 C22 . . 1.529(5) no C20 H201 . . .956 no C21 H211 . . .923 no C21 H212 . . 1.059 no C21 H213 . . .973 no C22 H221 . . .990 no C22 H222 . . .890 no C22 H223 . . 1.069 no C50 C51 . . 1.522(6) no C50 C52 . . 1.512(6) no C50 H501 . . .994 no C51 H511 . . 1.089 no C51 H512 . . .949 no C51 H513 . . 1.022 no C52 H521 . . .946 no C52 H522 . . .974 no C52 H523 . . 1.099 no C101 C102 . . 1.550(5) no C101 C108 . . 1.537(5) no C101 C109 . . 1.543(5) no C102 C103 . . 1.526(5) no C102 H1021 . . .967 no C102 H1022 . . .951 no C103 C104 . . 1.521(6) no C103 C110 . . 1.510(6) no C103 H1031 . . .919 no C104 C105 . . 1.526(6) no C104 H1041 . . 1.021 no C104 H1042 . . .927 no C105 C106 . . 1.516(6) no C105 C109 . . 1.533(5) no C105 H1051 . . .957 no C106 C107 . . 1.518(6) no C106 H1061 . . .827 no C106 H1062 . . 1.009 no C107 C108 . . 1.536(5) no C107 C110 . . 1.525(5) no C107 H1071 . . 1.012 no C108 H1081 . . .961 no C108 H1082 . . .953 no C109 H1091 . . .957 no C109 H1092 . . .906 no C110 H1101 . . .933 no C110 H1102 . . 1.060 no C201 C202 . . 1.552(5) no C201 C208 . . 1.557(5) no C201 C209 . . 1.541(5) no C202 C203 . . 1.533(5) no C202 H2021 . . 1.119 no C202 H2022 . . 1.127 no C203 C204 . . 1.518(6) no C203 C210 . . 1.531(6) no C203 H2031 . . .906 no C204 C205 . . 1.524(6) no C204 H2041 . . 1.040 no C204 H2042 . . .991 no C205 C206 . . 1.527(6) no C205 C209 . . 1.536(5) no C205 H2051 . . .984 no C206 C207 . . 1.509(6) no C206 H2061 . . 1.022 no C206 H2062 . . 1.016 no C207 C208 . . 1.519(5) no C207 C210 . . 1.512(6) no C207 H2071 . . .880 no C208 H2081 . . 1.010 no C208 H2082 . . .958 no C209 H2091 . . .951 no C209 H2092 . . 1.007 no C210 H2101 . . .918 no C210 H2102 . . 1.077 no