#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005259.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_2005259 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 2024 _journal_page_last 2026 _publ_section_title ; Rhoiptelenyl Acetate, a New Pentacyclic Triterpenoid from Ficus thunbergii ; _chemical_formula_sum 'C32 H52 O2' _chemical_formula_weight 468.76 _symmetry_cell_setting monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z '-x,y+1/2,-z' _cell_length_a 12.032(1) _cell_length_b 7.742(1) _cell_length_c 15.148(1) _cell_angle_alpha 90 _cell_angle_beta 90.92(1) _cell_angle_gamma 90 _cell_volume 1410.9(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.1 _cell_measurement_temperature 296 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_b_iso_or_equiv O31 .8399(2) .6530(5) .5209(2) 4.70(8) O311 .8422(3) .4282(6) .4285(2) 6.5(1) C1 .7941(5) .5304(8) .6971(3) 5.8(1) C2 .7347(5) .4685(8) .6160(3) 5.8(1) C3 .7279(4) .6088(7) .5475(3) 4.4(1) C4 .6741(4) .7749(7) .5808(3) 4.2(1) C5 .7237(3) .8309(7) .6702(3) 3.5(1) C6 .7398(4) .9945(6) .6908(3) 3.9(1) C7 .7679(4) 1.0619(7) .7803(3) 4.4(1) C8 .7488(3) .9243(7) .8518(3) 3.06(9) C9 .8063(4) .754 .8218(3) 3.4(1) C10 .7440(4) .6884(7) .7391(3) 4.0(1) C11 .7981(4) .6170(7) .8960(3) 4.2(1) C12 .8148(4) .6822(7) .9894(3) 4.2(1) C13 .7390(3) .8333(6) 1.0126(3) 3.02(9) C14 .7667(3) .9847(6) .9488(3) 3.2(1) C15 .6880(4) 1.1365(7) .9700(3) 4.6(1) C16 .7023(4) 1.1970(7) 1.0655(3) 5.1(1) C17 .6982(4) 1.0610(7) 1.1372(3) 3.7(1) C18 .7564(3) .8901(7) 1.1113(3) 3.5(1) C19 .7371(4) .7390(8) 1.1783(3) 4.4(1) C20 .6462(4) .7677(7) 1.2467(3) 4.4(1) C21 .5471(4) .8653(8) 1.2072(3) 4.6(1) C22 .5741(4) 1.0323(7) 1.1632(3) 4.7(1) C23 .5498(4) .7370(9) .5928(3) 6.5(2) C24 .6805(4) .9136(8) .5092(3) 5.7(1) C25 .9292(4) .7851(9) .8019(3) 5.8(2) C26 .8872(4) 1.0519(8) .9640(3) 4.9(1) C27 .6185(4) .7703(7) .9984(3) 3.8(1) C28 .7590(4) 1.1392(8) 1.2200(3) 5.5(1) C29 .8497(5) .6859(9) 1.2231(3) 6.7(2) C30 .6098(5) .601(1) 1.2867(3) 7.1(2) C31 .8873(4) .5455(8) .4619(3) 5.1(1) C32 1.0017(4) .617(1) .4432(3) 8.7(2) H11 .818(3) .432(5) .733(2) 4 H12 .860(3) .547(6) .684(2) 4 H21 .662(3) .448(6) .634(2) 4 H22 .771(3) .386(6) .589(2) 4 H31 .684(3) .562(6) .503(2) 4 H61 .731(3) 1.074(6) .649(2) 4 H71 .840(3) 1.090(5) .787(2) 4 H72 .718(3) 1.146(5) .790(2) 4 H81 .672(3) .905(6) .845(2) 4 H101 .664(3) .642(5) .759(2) 4 H111 .864(3) .549(5) .882(2) 4 H112 .731(3) .559(6) .882(2) 4 H121 .807(3) .607(6) 1.027(2) 4 H122 .902(3) .722(5) .997(2) 4 H151 .709(3) 1.211(5) .935(2) 4 H152 .601(3) 1.078(6) .953(2) 4 H161 .644(3) 1.288(6) 1.073(2) 4 H162 .776(3) 1.263(6) 1.066(2) 4 H181 .841(3) .906(5) 1.119(2) 4 H191 .715(3) .660(6) 1.146(2) 4 H201 .670(3) .845(5) 1.290(2) 4 H211 .516(3) .776(6) 1.159(2) 4 H212 .507(3) .896(5) 1.258(2) 4 H221 .519(3) 1.043(5) 1.120(2) 4 H222 .561(3) 1.120(5) 1.199(2) 4 H231 .553(3) .612(6) .633(2) 4 H232 .511(3) .714(5) .537(2) 4 H233 .529(3) .850(5) .600(2) 4 H241 .669(3) 1.030(6) .525(2) 4 H242 .751(3) .936(6) .499(2) 4 H243 .656(3) .858(5) .448(2) 4 H251 .935(3) .808(3) .750(2) 4 H252 .962(3) .702(5) .785(2) 4 H253 .966(3) .796(5) .856(2) 4 H261 .903(3) 1.120(6) .922(2) 4 H262 .953(3) .964(5) .950(2) 4 H263 .884(3) 1.107(5) 1.024(2) 4 H271 .594(3) .734(5) .939(2) 4 H272 .580(3) .875(6) 1.016(2) 4 H273 .601(3) .664(5) 1.032(2) 4 H281 .754(3) 1.039(6) 1.274(2) 4 H282 .724(3) 1.280(6) 1.227(2) 4 H283 .840(3) 1.153(5) 1.201(2) 4 H291 .902(3) .657(6) 1.172(2) 4 H292 .833(3) .604(5) 1.264(2) 4 H293 .861(3) .787(5) 1.259(2) 4 H301 .668(3) .540(6) 1.325(2) 4 H302 .565(3) .558(6) 1.249(2) 4 H303 .549(3) .616(5) 1.331(2) 4 H321 1.044(2) .617(6) .509(2) 4 H322 1.023(3) .644(6) .392(2) 4 H323 1.029(3) .540(6) .434(2) 4 _cod_database_code 2005259