#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009134.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_2009134 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1952 _journal_page_last 1955 _publ_section_title ; Salannin and 3-deacetylsalannin ; loop_ _publ_author_name 'V. Kabaleeswaran' 'S. S. Rajan' 'Geetha Gopalakrishnan' 'T. R. Govindachari' _chemical_name_common 3-deacetylsalannin _chemical_formula_sum 'C32 H42 O8' _chemical_formula_weight 554.66 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.236(3) _cell_length_b 12.764(4) _cell_length_c 31.892(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2945.6(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.251 _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 .3132(3) .36121(13) .33381(6) .0399(4) Uani d . 1 . . O O3 .5179(3) .32769(16) .25307(7) .0485(5) Uani d . 1 . . O H3 .5468 .3881 .2589 .073 Uiso calc R 1 . . H O5 .6130(7) -.1020(4) .53008(11) .1295(17) Uani d . 1 . . O O6 .3600(3) .03287(14) .23847(6) .0467(5) Uani d . 1 . . O O7 .4466(3) .00830(15) .32553(6) .0398(4) Uani d . 1 . . O O12 .2910(4) .2248(2) .43277(8) .0731(8) Uani d . 1 . . O O27 .0165(4) .1795(2) .45793(7) .0756(8) Uani d . 1 . . O O31 .1690(5) .4962(3) .36358(14) .1271(17) Uani d . 1 . . O C1 .1541(4) .3421(2) .30702(9) .0397(6) Uani d . 1 . . C H1 .0479 .3801 .3185 .048 Uiso calc R 1 . . H C2 .1975(5) .3862(2) .26334(9) .0441(7) Uani d . 1 . . C H2A .2433 .4571 .2669 .053 Uiso calc R 1 . . H H2B .0822 .3910 .2480 .053 Uiso calc R 1 . . H C3 .3366(4) .3265(2) .23586(9) .0431(6) Uani d . 1 . . C H3A .3395 .3582 .2079 .052 Uiso calc R 1 . . H C4 .2747(4) .2120(2) .23200(8) .0383(6) Uani d . 1 . . C C5 .2465(4) .17266(18) .27694(7) .0315(5) Uani d . 1 . . C H5 .3664 .1827 .2906 .038 Uiso calc R 1 . . H C6 .2294(4) .05693(19) .27119(8) .0374(6) Uani d . 1 . . C H6 .1048 .0413 .2609 .045 Uiso calc R 1 . . H C7 .2587(4) -.0008(2) .31192(8) .0362(6) Uani d . 1 . . C H7 .2285 -.0750 .3080 .043 Uiso calc R 1 . . H C8 .1353(4) .04534(19) .34815(8) .0346(5) Uani d . 1 . . C C9 .1456(4) .16857(19) .34948(8) .0343(5) Uani d . 1 . . C H9 .2746 .1850 .3561 .041 Uiso calc R 1 . . H C10 .1072(4) .22262(19) .30644(8) .0343(5) Uani d . 1 . . C C11 .0325(4) .2141(2) .38584(9) .0456(7) Uani d . 1 . . C H11A .0057 .2872 .3800 .055 Uiso calc R 1 . . H H11B -.0843 .1771 .3877 .055 Uiso calc R 1 . . H C12 .1304(5) .2064(3) .42724(9) .0504(8) Uani d . 1 . . C C13 .2151(4) -.0665(2) .41560(9) .0410(6) Uani d . 1 . . C C14 .2466(4) -.0021(2) .38341(8) .0348(5) Uani d . 1 . . C C15 .4468(4) -.0038(2) .37025(8) .0379(6) Uani d . 1 . . C H15 .5143 .0539 .3835 .046 Uiso calc R 1 . . H C16 .5140(5) -.1087(2) .38729(9) .0478(7) Uani d . 1 . . C H16A .6439 -.1056 .3947 .057 Uiso calc R 1 . . H H16B .4955 -.1643 .3670 .057 Uiso calc R 1 . . H C17 .3916(5) -.1260(2) .42694(9) .0464(7) Uani d . 1 . . C H17 .3621 -.2007 .4291 .056 Uiso calc R 1 . . H C18 .0421(5) -.0898(3) .43883(11) .0589(9) Uani d . 1 . . C H18A .0672 -.1402 .4605 .088 Uiso calc R 1 . . H H18B -.0482 -.1178 .4198 .088 Uiso calc R 1 . . H H18C -.0045 -.0266 .4512 .088 Uiso calc R 1 . . H C19 -.0970(4) .2150(3) .29256(10) .0467(7) Uani d . 1 . . C H19A -.1741 .2487 .3130 .070 Uiso calc R 1 . . H H19B -.1317 .1427 .2902 .070 Uiso calc R 1 . . H H19C -.1120 .2489 .2659 .070 Uiso calc R 1 . . H C20 .4833(5) -.0915(3) .46719(10) .0552(8) Uani d . 1 . . C C21 .5351(9) -.1556(4) .49830(13) .0980(18) Uani d . 1 . . C H21 .5193 -.2279 .4980 .118 Uiso calc R 1 . . H C22 .5384(7) .0085(4) .47985(13) .0799(12) Uani d . 1 . . C H22 .5238 .0700 .4646 .096 Uiso calc R 1 . . H C23 .6152(8) .0005(6) .51740(15) .0995(17) Uani d . 1 . . C H23 .6632 .0560 .5328 .119 Uiso calc R 1 . . H C27 .0976(8) .1727(5) .49955(11) .0992(18) Uani d . 1 . . C H27A .0042 .1527 .5194 .149 Uiso calc R 1 . . H H27B .1477 .2396 .5073 .149 Uiso calc R 1 . . H H27C .1944 .1212 .4995 .149 Uiso calc R 1 . . H C28 .4198(5) .1304(2) .21902(8) .0473(7) Uani d . 1 . . C H28A .4242 .1233 .1887 .057 Uiso calc R 1 . . H H28B .5414 .1504 .2290 .057 Uiso calc R 1 . . H C29 .1089(5) .2033(2) .20221(9) .0540(8) Uani d . 1 . . C H29A .0714 .1314 .2001 .081 Uiso calc R 1 . . H H29B .1432 .2288 .1750 .081 Uiso calc R 1 . . H H29C .0082 .2444 .2129 .081 Uiso calc R 1 . . H C30 -.0595(4) -.0005(2) .34543(10) .0462(7) Uani d . 1 . . C H30A -.1249 .0318 .3227 .069 Uiso calc R 1 . . H H30B -.1240 .0126 .3712 .069 Uiso calc R 1 . . H H30C -.0518 -.0747 .3407 .069 Uiso calc R 1 . . H C31 .3052(5) .4449(2) .35909(11) .0545(8) Uani d . 1 . . C C32 .4845(5) .4648(2) .38025(9) .0487(7) Uani d . 1 . . C C33 .6326(6) .3873(4) .37532(16) .0875(15) Uani d . 1 . . C H33A .5883 .3294 .3589 .131 Uiso calc R 1 . . H H33B .6703 .3626 .4024 .131 Uiso calc R 1 . . H H33C .7360 .4191 .3614 .131 Uiso calc R 1 . . H C34 .4998(7) .5543(3) .40125(11) .0658(10) Uani d . 1 . . C H34 .3951 .5964 .4027 .079 Uiso calc R 1 . . H C35 .6698(8) .5936(3) .42270(14) .0925(15) Uani d . 1 . . C H35A .6442 .6601 .4355 .139 Uiso calc R 1 . . H H35B .7672 .6017 .4025 .139 Uiso calc R 1 . . H H35C .7072 .5444 .4438 .139 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 .0418(10) .0301(8) .0478(10) .0053(8) -.0053(9) -.0078(7) O3 .0451(11) .0361(9) .0643(12) -.0039(9) -.0026(10) .0043(9) O5 .156(4) .156(4) .076(2) .044(4) -.041(3) -.001(2) O6 .0681(14) .0323(9) .0396(9) .0080(10) .0122(10) -.0001(7) O7 .0363(10) .0433(10) .0398(10) .0056(9) .0069(8) .0096(8) O12 .0698(18) .098(2) .0518(13) -.0134(17) -.0075(13) -.0080(13) O27 .0759(18) .103(2) .0484(12) .0198(17) .0208(13) .0059(13) O31 .074(2) .122(3) .185(4) .050(2) -.042(2) -.111(3) C1 .0374(14) .0336(12) .0480(14) .0102(11) -.0065(12) -.0029(11) C2 .0498(16) .0306(12) .0520(15) .0080(12) -.0074(14) .0028(11) C3 .0503(16) .0352(13) .0439(14) .0039(13) -.0015(13) .0103(11) C4 .0462(15) .0345(12) .0343(12) .0019(12) -.0025(12) .0030(10) C5 .0344(12) .0269(11) .0331(11) .0020(10) -.0026(10) .0013(9) C6 .0434(15) .0306(12) .0381(12) .0000(11) .0014(12) -.0024(10) C7 .0400(13) .0282(11) .0403(13) -.0013(11) .0019(11) .0005(10) C8 .0330(13) .0336(12) .0373(12) -.0029(11) .0011(11) .0006(10) C9 .0291(12) .0345(12) .0392(12) .0035(11) .0016(11) -.0027(10) C10 .0319(13) .0300(11) .0411(13) .0045(11) -.0028(11) -.0030(10) C11 .0404(15) .0485(15) .0479(15) .0069(14) .0064(13) -.0051(13) C12 .064(2) .0474(15) .0401(14) .0077(16) .0095(15) -.0076(12) C13 .0401(15) .0408(13) .0420(13) -.0019(12) .0017(12) .0074(11) C14 .0327(12) .0343(12) .0373(12) -.0012(11) .0022(10) .0022(10) C15 .0333(13) .0416(14) .0390(13) .0021(12) .0046(11) .0061(11) C16 .0461(17) .0496(16) .0477(14) .0135(14) .0072(13) .0098(13) C17 .0509(17) .0445(14) .0438(14) .0028(14) .0014(13) .0122(12) C18 .0525(19) .070(2) .0540(17) -.0070(18) .0126(16) .0160(16) C19 .0351(15) .0523(16) .0525(16) .0056(14) -.0062(13) -.0014(13) C20 .0505(18) .065(2) .0496(15) .0104(17) .0014(15) .0113(15) C21 .142(5) .095(3) .056(2) .031(4) -.024(3) .014(2) C22 .078(3) .088(3) .074(2) .002(3) -.014(2) -.005(2) C23 .091(3) .134(5) .074(3) .008(4) -.024(3) -.029(3) C27 .117(4) .142(4) .0385(16) .033(4) .018(2) .008(2) C28 .064(2) .0405(14) .0374(13) .0083(15) .0110(14) .0030(11) C29 .068(2) .0482(16) .0458(15) -.0026(16) -.0124(16) .0031(13) C30 .0370(14) .0480(15) .0534(15) -.0106(14) -.0027(13) .0037(14) C31 .0537(19) .0463(16) .0635(18) .0094(16) -.0006(16) -.0205(14) C32 .0547(19) .0465(16) .0449(14) .0017(15) -.0010(14) -.0062(12) C33 .060(2) .083(3) .120(4) .022(2) -.034(3) -.041(3) C34 .085(3) .0540(18) .0583(18) .000(2) -.010(2) -.0136(15) C35 .115(4) .077(3) .085(3) -.014(3) -.032(3) -.022(2) 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 C31 . 1.340(3) ? O1 C1 . 1.455(3) ? O3 C3 . 1.422(4) ? O3 H3 . .8200 ? O5 C21 . 1.346(6) ? O5 C23 . 1.370(7) ? O6 C6 . 1.441(3) ? O6 C28 . 1.457(3) ? O7 C7 . 1.431(3) ? O7 C15 . 1.434(3) ? O12 C12 . 1.199(5) ? O27 C12 . 1.325(4) ? O27 C27 . 1.454(5) ? O31 C31 . 1.192(4) ? C1 C2 . 1.535(4) ? C1 C10 . 1.562(4) ? C1 H1 . .9800 ? C2 C3 . 1.537(4) ? C2 H2A . .9700 ? C2 H2B . .9700 ? C3 C4 . 1.534(4) ? C3 H3A . .9800 ? C4 C5 . 1.532(3) ? C4 C29 . 1.534(4) ? C4 C28 . 1.536(4) ? C5 C6 . 1.494(3) ? C5 C10 . 1.519(4) ? C5 H5 . .9800 ? C6 C7 . 1.508(3) ? C6 H6 . .9800 ? C7 C8 . 1.575(4) ? C7 H7 . .9800 ? C8 C14 . 1.510(4) ? C8 C30 . 1.528(4) ? C8 C9 . 1.575(3) ? C9 C11 . 1.534(4) ? C9 C10 . 1.561(3) ? C9 H9 . .9800 ? C10 C19 . 1.546(4) ? C11 C12 . 1.502(4) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C13 C14 . 1.335(4) ? C13 C18 . 1.485(4) ? C13 C17 . 1.529(4) ? C14 C15 . 1.508(4) ? C15 C16 . 1.525(4) ? C15 H15 . .9800 ? C16 C17 . 1.559(4) ? C16 H16A . .9700 ? C16 H16B . .9700 ? C17 C20 . 1.511(5) ? C17 H17 . .9800 ? C18 H18A . .9600 ? C18 H18B . .9600 ? C18 H18C . .9600 ? C19 H19A . .9600 ? C19 H19B . .9600 ? C19 H19C . .9600 ? C20 C21 . 1.339(5) ? C20 C22 . 1.397(6) ? C21 H21 . .9300 ? C22 C23 . 1.324(6) ? C22 H22 . .9300 ? C23 H23 . .9300 ? C27 H27A . .9600 ? C27 H27B . .9600 ? C27 H27C . .9600 ? C28 H28A . .9700 ? C28 H28B . .9700 ? C29 H29A . .9600 ? C29 H29B . .9600 ? C29 H29C . .9600 ? C30 H30A . .9600 ? C30 H30B . .9600 ? C30 H30C . .9600 ? C31 C32 . 1.484(5) ? C32 C34 . 1.329(4) ? C32 C33 . 1.468(5) ? C33 H33A . .9600 ? C33 H33B . .9600 ? C33 H33C . .9600 ? C34 C35 . 1.494(6) ? C34 H34 . .9300 ? C35 H35A . .9600 ? C35 H35B . .9600 ? C35 H35C . .9600 ? _cod_database_code 2009134