#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011949.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_2011949 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 638 _journal_page_last 640 _publ_section_title ; 3\a-Hydroxytirucalla-7,24-diene-21-oic acid: a triterpene from Protium crenatum Sandwith ; loop_ _publ_author_name "Mora, Asilo\'e J." 'Delgado, Gerzon' "Delgado, Graciela D\'iaz de" 'Usubillaga, Alfredo' 'Khouri, Nancy' 'Bahsas, Ali' _chemical_formula_moiety 'C30 H48 O3' _chemical_formula_sum 'C30 H48 O3' _chemical_formula_weight 456.68 _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P 31 21' _symmetry_space_group_name_Hall 'P 31 2"' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' _cell_length_a 11.3717(6) _cell_length_b 11.3717(6) _cell_length_c 36.739(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4114.4(4) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.106 _diffrn_ambient_temperature 293(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 O1 .6514(3) .8987(4) .10730(10) .1170(10) Uani d . 1 . . O O2 .1191(3) .0090(3) .12822(6) .0665(7) Uani d . 1 . . O O3 -.1017(3) -.0722(3) .13326(6) .0682(8) Uani d . 1 . . O C1 .4061(4) .7267(5) .14860(10) .0750(10) Uani d . 1 . . C C2 .5009(5) .8781(5) .15560(10) .089(2) Uani d . 1 . . C C3 .5726(5) .9507(5) .12100(10) .0790(10) Uani d . 1 . . C C4 .4740(4) .9379(4) .09090(10) .0670(10) Uani d . 1 . . C C5 .3720(4) .7848(4) .08495(9) .0570(10) Uani d . 1 . . C C6 .2703(4) .7586(4) .05450(10) .0800(10) Uani d . 1 . . C C7 .1735(4) .6115(5) .04890(10) .0750(10) Uani d . 1 . . C C8 .1573(4) .5128(4) .07231(9) .0560(10) Uani d . 1 . . C C9 .2395(4) .5477(4) .10661(9) .0590(10) Uani d . 1 . . C C10 .2998(4) .6963(4) .11885(9) .0580(10) Uani d . 1 . . C C11 .1717(5) .4400(4) .13608(9) .0680(10) Uani d . 1 . . C C12 .1100(5) .2928(4) .12471(9) .0660(10) Uani d . 1 . . C C13 .0957(3) .2698(4) .08331(8) .0511(9) Uani d . 1 . . C C14 .0501(4) .3658(4) .06645(9) .0550(10) Uani d . 1 . . C C15 .0194(5) .3142(4) .02720(10) .0770(10) Uani d . 1 . . C C16 -.0398(4) .1597(4) .02985(9) .0710(10) Uani d . 1 . . C C17 -.0186(4) .1288(4) .07000(8) .0550(10) Uani d . 1 . . C C18 .2314(4) .2961(5) .06730(10) .0730(10) Uani d . 1 . . C C19 .1862(5) .7187(5) .1339(2) .096(2) Uani d . 1 . . C C20 .0000(4) .0049(4) .07446(9) .0558(9) Uani d . 1 . . C C21 .0013(4) -.0240(4) .11470(10) .0540(9) Uani d . 1 . . C C22 -.1113(4) -.1222(4) .0556(9) .0600(10) Uani d . 1 . . C C23 -.0908(5) -.2444(5) .05810(10) .0810(10) Uani d . 1 . . C C24 -.1921(5) -.3640(5) .03630(10) .0840(10) Uani d . 1 . . C C25 -.3025(5) -.4710(5) .04770(10) .0870(10) Uani d . 1 . . C C26 -.3459(7) -.4949(8) .0861(2) .158(3) Uani d . 1 . . C C27 -.3944(4) -.5847(4) .02200(10) .138(2) Uani d . 1 . . C C28 .4098(4) 1.0248(4) .10100(10) .108(2) Uani d R 1 . . C C29 .5555(5) .9971(5) .05550(10) .098(2) Uani d . 1 . . C C30 -.0832(4) .3475(5) .08330(10) .0850(10) Uani d . 1 . . C H1 .7163 .9197 .1208 .175 Uiso calc R 1 . . H H2 .1110 -.0100 .1499 .100 Uiso calc R 1 . . H H1A .3595 .6841 .1711 .090 Uiso calc R 1 . . H H1B .4603 .6861 .1417 .090 Uiso calc R 1 . . H H2A .4488 .9178 .1650 .106 Uiso calc R 1 . . H H2B .5677 .8898 .1738 .106 Uiso calc R 1 . . H H3 .6321 1.0472 .1265 .095 Uiso calc R 1 . . H H5 .4278 .7479 .0756 .069 Uiso calc R 1 . . H H6A .2196 .8039 .0603 .096 Uiso calc R 1 . . H H6B .3193 .7973 .0320 .096 Uiso calc R 1 . . H H7 .1207 .5857 .0279 .090 Uiso calc R 1 . . H H9 .3191 .5410 .0997 .071 Uiso calc R 1 . . H H11A .2387 .4579 .1548 .082 Uiso calc R 1 . . H H11B .1006 .4516 .1471 .082 Uiso calc R 1 . . H H12A .0209 .2411 .1357 .079 Uiso calc R 1 . . H H12B .1660 .2576 .1342 .079 Uiso calc R 1 . . H H15A .1016 .3555 .0127 .092 Uiso calc R 1 . . H H15B -.0457 .3350 .0163 .092 Uiso calc R 1 . . H H16A .0067 .1305 .0132 .085 Uiso calc R 1 . . H H16B -.1357 .1123 .0238 .085 Uiso calc R 1 . . H H17 -.1010 .1089 .0834 .066 Uiso calc R 1 . . H H18A .2566 .2352 .0782 .109 Uiso calc R 1 . . H H18B .3003 .3881 .0722 .109 Uiso calc R 1 . . H H18C .2222 .2815 .0415 .109 Uiso calc R 1 . . H H19A .1196 .6987 .1152 .144 Uiso calc R 1 . . H H19B .2240 .8115 .1414 .144 Uiso calc R 1 . . H H19C .1440 .6599 .1543 .144 Uiso calc R 1 . . H H20 .0879 .0266 .0640 .067 Uiso calc R 1 . . H H22A -.1982 -.1457 .0664 .072 Uiso calc R 1 . . H H22B -.1146 -.1016 .0301 .072 Uiso calc R 1 . . H H23A -.0001 -.2181 .0497 .097 Uiso calc R 1 . . H H23B -.0973 -.2712 .0834 .097 Uiso calc R 1 . . H H24 -.1740 -.3616 .0115 .101 Uiso calc R 1 . . H H26A -.4299 -.5793 .0881 .236 Uiso calc R 1 . . H H26B -.3585 -.4221 .0946 .236 Uiso calc R 1 . . H H26C -.2777 -.4989 .1005 .236 Uiso calc R 1 . . H H27A -.4701 -.6537 .0353 .207 Uiso calc R 1 . . H H27B -.3443 -.6230 .0111 .207 Uiso calc R 1 . . H H27C -.4269 -.5492 .0033 .207 Uiso calc R 1 . . H H28A .3479 1.0175 .0822 .162 Uiso calc R 1 . . H H28B .4798 1.1179 .1035 .162 Uiso calc R 1 . . H H28C .3615 .9931 .1236 .162 Uiso calc R 1 . . H H29A .4952 .9906 .0363 .146 Uiso calc R 1 . . H H29B .5995 .9469 .0488 .146 Uiso calc R 1 . . H H29C .6227 1.0906 .0593 .146 Uiso calc R 1 . . H H30A -.1546 .2553 .0800 .128 Uiso calc R 1 . . H H30B -.1075 .4075 .0714 .128 Uiso calc R 1 . . H H30C -.0699 .3684 .1088 .128 Uiso calc R 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 O1 .065(2) .174(4) .110(3) .058(2) -.017(2) -.020(2) O2 .060(2) .095(2) .0540(10) .046(2) -.0040(10) .0010(10) O3 .052(2) .095(2) .0470(10) .029(2) -.0010(10) .0060(10) C1 .075(3) .081(3) .055(2) .028(3) -.007(2) -.008(2) C2 .087(3) .088(4) .064(3) .024(3) -.010(3) -.011(3) C3 .055(3) .085(3) .075(3) .020(3) .001(2) -.013(3) C4 .048(2) .067(3) .072(3) .019(2) .001(2) .000(2) C5 .044(2) .062(2) .061(2) .023(2) -.007(2) .001(2) C6 .061(3) .070(3) .090(3) .017(2) -.022(2) .014(2) C7 .059(3) .074(3) .066(3) .014(2) -.025(2) .006(2) C8 .042(2) .063(3) .053(2) .018(2) -.0055(17) .013(2) C9 .064(2) .063(3) .047(2) .029(2) -.009(2) .007(2) C10 .046(2) .065(3) .058(2) .026(2) -.002(2) -.004(2) C11 .081(3) .070(3) .038(2) .026(2) -.002(2) .000(2) C12 .081(3) .066(3) .043(2) .030(2) -.009(2) .001(2) C13 .046(2) .066(2) .036(2) .024(2) .001(2) .003(2) C14 .043(2) .063(3) .045(2) .017(2) -.007(2) .004(2) C15 .083(3) .074(3) .052(2) .023(3) -.020(2) .008(2) C16 .072(3) .077(3) .048(2) .025(2) -.014(2) -.002(2) C17 .050(2) .062(3) .044(2) .022(2) .000(2) .004(2) C18 .048(3) .077(3) .082(3) .023(2) .002(2) -.005(2) C19 .071(3) .076(3) .136(4) .034(3) .029(3) .014(3) C20 .052(2) .072(3) .042(2) .031(2) .003(2) .000(2) C21 .053(3) .063(3) .052(2) .034(2) -.001(2) -.001(2) C22 .067(3) .069(3) .042(2) .032(2) -.004(2) -.004(2) C23 .079(3) .075(3) .088(3) .038(3) .000(3) -.004(3) C24 .099(4) .075(3) .071(3) .038(3) .003(3) -.013(3) C25 .088(4) .082(3) .087(3) .038(3) .003(3) .000(3) C26 .127(5) .173(7) .107(5) .026(5) .044(4) .024(4) C27 .125(5) .087(4) .178(6) .035(4) -.026(4) -.042(4) C28 .085(4) .059(3) .167(5) .026(3) .009(3) .006(3) C29 .066(3) .087(3) .087(3) -.001(3) -.004(3) .012(3) C30 .052(3) .074(3) .123(4) .026(2) -.005(3) .006(3) 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 O1 C3 . 1.392(6) ? O2 C21 . 1.296(4) ? O3 C21 . 1.223(4) ? C1 C2 . 1.528(6) ? C1 C10 . 1.536(5) ? C2 C3 . 1.514(6) ? C3 C4 . 1.529(6) ? C4 C28 . 1.539(6) ? C4 C29 . 1.542(6) ? C4 C5 . 1.551(5) ? C5 C6 . 1.529(5) ? C5 C10 . 1.553(5) ? C6 C7 . 1.486(6) ? C7 C8 . 1.353(5) ? C8 C9 . 1.499(5) ? C8 C14 . 1.513(5) ? C9 C11 . 1.523(5) ? C9 C10 . 1.539(5) ? C10 C19 . 1.539(6) ? C11 C12 . 1.515(5) ? C12 C13 . 1.538(5) ? C13 C18 . 1.535(5) ? C13 C14 . 1.552(5) ? C13 C17 . 1.554(5) ? C14 C15 . 1.530(5) ? C14 C30 . 1.551(6) ? C15 C16 . 1.539(6) ? C16 C17 . 1.563(4) ? C17 C20 . 1.535(5) ? C20 C21 . 1.516(5) ? C20 C22 . 1.53(2) ? C22 C23 . 1.522(6) ? C23 C24 . 1.502(6) ? C24 C25 . 1.305(6) ? C25 C26 . 1.474(6) ? C25 C27 . 1.518(6) ? _cod_database_code 2011949