data_2010502 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 82 _journal_page_last 84 _publ_section_title ; Nimonol and 6-oxonimonol ; loop_ _publ_author_name 'Kabaleeswaran, V.' 'Malathi, R.' 'Rajan, S.S.' 'Suresh, G.' 'Narashiman, N.S.' _chemical_name_common 6-oxonimonol _chemical_formula_sum 'C28 H34 O5' _chemical_formula_weight 450.55 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.8050(10) _cell_length_b 12.710(2) _cell_length_c 17.538(2) _cell_angle_alpha 90.000(10) _cell_angle_beta 90.000(10) _cell_angle_gamma 90.000(10) _cell_volume 2408.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.243 _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 -.0612(2) .2036(2) .23388(16) .0726(7) Uani d . 1 . . O O2 .4187(2) .17737(18) .15882(16) .0673(7) Uani d . 1 . . O O3 .34749(19) .36430(15) .02342(10) .0436(5) Uani d . 1 . . O O4 .3623(6) .2081(2) -.02861(19) .141(2) Uani d . 1 . . O O5 .5029(3) .9223(2) -.08528(19) .0876(9) Uani d . 1 . . O C1 .1231(3) .4331(2) .22804(18) .0505(7) Uani d . 1 . . C H1 .1109 .5049 .2351 .061 Uiso calc R 1 . . H C2 .0259(3) .3710(3) .2306(2) .0600(9) Uani d . 1 . . C H2 -.0511 .4017 .2388 .072 Uiso calc R 1 . . H C3 .0311(3) .2561(3) .22131(19) .0534(7) Uani d . 1 . . C C4 .1529(3) .2049(2) .19915(18) .0497(7) Uani d . 1 . . C C5 .2388(3) .2909(2) .16667(16) .0405(6) Uani d . 1 . . C H5 .1963 .3141 .1202 .049 Uiso calc R 1 . . H C6 .3647(3) .2557(2) .13848(17) .0441(7) Uani d . 1 . . C C7 .4270(3) .3347(2) .08616(16) .0410(6) Uani d . 1 . . C H7 .5051 .3061 .0668 .049 Uiso calc R 1 . . H C8 .4510(2) .4368(2) .13144(15) .0378(6) Uani d . 1 . . C C9 .3255(2) .47593(19) .16407(14) .0360(6) Uani d . 1 . . C H9 .2728 .4871 .1193 .043 Uiso calc R 1 . . H C10 .2534(3) .3945(2) .21429(16) .0410(6) Uani d . 1 . . C C11 .3420(3) .5855(2) .19918(16) .0469(7) Uani d . 1 . . C H11A .2655 .6063 .2238 .056 Uiso calc R 1 . . H H11B .4059 .5824 .2379 .056 Uiso calc R 1 . . H C12 .3767(4) .6673(2) .1409(2) .0620(9) Uani d . 1 . . C H12A .4313 .7179 .1651 .074 Uiso calc R 1 . . H H12B .3022 .7046 .1261 .074 Uiso calc R 1 . . H C13 .4401(2) .6274(2) .06832(15) .0376(6) Uani d . 1 . . C C14 .5031(2) .5217(2) .07965(15) .0377(6) Uani d . 1 . . C C15 .6087(3) .5176(3) .0411(2) .0525(8) Uani d . 1 . . C H15 .6604 .4591 .0399 .063 Uiso calc R 1 . . H C16 .6348(3) .6182(3) -.0002(2) .0592(9) Uani d . 1 . . C H16A .6117 .6135 -.0535 .071 Uiso calc R 1 . . H H16B .7215 .6375 .0036 .071 Uiso calc R 1 . . H C17 .5529(3) .6954(2) .04252(17) .0425(6) Uani d . 1 . . C H17 .5978 .7139 .0892 .051 Uiso calc R 1 . . H C18 .3466(3) .6196(2) .0019(2) .0532(8) Uani d . 1 . . C H18A .3068 .6865 -.0052 .080 Uiso calc R 1 . . H H18B .2855 .5672 .0135 .080 Uiso calc R 1 . . H H18C .3894 .6004 -.0440 .080 Uiso calc R 1 . . H C19 .3130(4) .3800(3) .29406(16) .0574(8) Uani d . 1 . . C H19A .3964 .3553 .2883 .086 Uiso calc R 1 . . H H19B .2660 .3297 .3228 .086 Uiso calc R 1 . . H H19C .3134 .4462 .3204 .086 Uiso calc R 1 . . H C20 .5235(3) .7975(2) .00354(18) .0480(7) Uani d . 1 . . C C21 .5328(4) .8195(3) -.0705(2) .0677(10) Uani d . 1 . . C H21 .5565 .7712 -.1076 .081 Uiso calc R 1 . . H C22 .4864(3) .8930(2) .0391(2) .0617(9) Uani d . 1 . . C H22 .4722 .9036 .0908 .074 Uiso calc R 1 . . H C23 .4758(4) .9653(3) -.0172(3) .0798(13) Uani d . 1 . . C H23 .4529 1.0351 -.0099 .096 Uiso calc R 1 . . H C26 .3239(4) .2940(2) -.03131(18) .0594(9) Uani d . 1 . . C C27 .2445(4) .3391(3) -.09219(19) .0701(10) Uani d . 1 . . C H27A .2256 .4111 -.0802 .105 Uiso calc R 1 . . H H27B .1690 .2995 -.0956 .105 Uiso calc R 1 . . H H27C .2874 .3360 -.1401 .105 Uiso calc R 1 . . H C28 .2003(4) .1468(3) .2706(2) .0740(11) Uani d . 1 . . C H28A .2777 .1131 .2592 .111 Uiso calc R 1 . . H H28B .1409 .0947 .2858 .111 Uiso calc R 1 . . H H28C .2119 .1963 .3113 .111 Uiso calc R 1 . . H C29 .1278(4) .1233(3) .1361(2) .0761(11) Uani d . 1 . . C H29A .2042 .0904 .1215 .114 Uiso calc R 1 . . H H29B .0921 .1578 .0927 .114 Uiso calc R 1 . . H H29C .0716 .0709 .1548 .114 Uiso calc R 1 . . H C30 .5509(3) .4112(3) .19176(19) .0539(8) Uani d . 1 . . C H30A .5207 .3575 .2255 .081 Uiso calc R 1 . . H H30B .5696 .4734 .2206 .081 Uiso calc R 1 . . H H30C .6245 .3868 .1667 .081 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 .0585(14) .0664(15) .0930(18) -.0181(13) .0096(14) .0088(15) O2 .0669(15) .0444(12) .0906(17) .0179(11) .0097(14) .0199(12) O3 .0501(11) .0381(9) .0428(10) .0024(9) -.0030(9) -.0088(8) O4 .282(6) .0472(15) .093(2) .044(3) -.067(3) -.0243(15) O5 .099(2) .0670(16) .096(2) -.0132(17) -.0195(19) .0406(17) C1 .0545(17) .0393(14) .0577(17) .0061(13) .0163(15) .0046(14) C2 .0516(18) .0536(17) .075(2) .0080(15) .0157(17) .0122(17) C3 .0527(17) .0537(17) .0538(17) -.0072(15) .0032(15) .0093(15) C4 .0531(17) .0390(14) .0571(17) -.0034(14) .0013(15) .0066(13) C5 .0445(14) .0333(13) .0438(14) .0001(12) .0000(12) .0036(11) C6 .0485(16) .0303(13) .0536(16) .0058(12) -.0011(14) .0001(12) C7 .0395(14) .0326(13) .0509(15) .0061(11) .0015(12) -.0036(12) C8 .0381(13) .0316(12) .0438(14) .0025(11) -.0030(12) -.0001(11) C9 .0405(14) .0325(12) .0350(12) .0029(11) -.0012(11) -.0009(10) C10 .0496(16) .0328(13) .0406(13) .0003(12) .0027(12) .0010(11) C11 .0588(18) .0379(13) .0441(14) -.0038(14) .0058(14) -.0091(12) C12 .083(2) .0341(14) .069(2) -.0005(16) .027(2) -.0068(14) C13 .0369(13) .0308(12) .0452(14) .0003(11) .0026(12) .0001(12) C14 .0367(13) .0329(12) .0437(13) .0001(11) -.0029(12) -.0024(11) C15 .0430(15) .0436(15) .071(2) .0085(13) .0088(15) .0029(15) C16 .0450(16) .0522(18) .081(2) -.0008(15) .0184(16) .0078(17) C17 .0389(13) .0382(14) .0504(15) -.0056(12) -.0050(12) .0011(12) C18 .0424(15) .0462(16) .071(2) -.0066(14) -.0140(15) .0144(16) C19 .077(2) .0567(18) .0388(14) -.0006(18) -.0024(15) .0060(14) C20 .0415(14) .0410(14) .0614(17) -.0085(13) -.0050(14) .0084(14) C21 .075(2) .061(2) .067(2) -.0126(19) -.0063(19) .0193(18) C22 .061(2) .0445(16) .080(2) -.0004(16) -.0152(19) .0059(16) C23 .069(2) .0470(18) .123(4) -.0054(18) -.025(3) .026(2) C26 .093(3) .0364(15) .0493(17) -.0075(17) -.0017(18) -.0077(13) C27 .087(3) .071(2) .0524(18) -.021(2) -.0131(19) -.0044(17) C28 .076(2) .059(2) .087(3) -.0012(19) .004(2) .036(2) C29 .088(3) .0493(19) .091(3) -.022(2) .017(2) -.0111(19) C30 .0507(17) .0526(17) .0586(18) .0042(15) -.0113(15) .0078(16) 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 . 1.220(4) y O2 C6 . 1.208(3) y O3 C26 . 1.336(3) y O3 C7 . 1.446(3) y O4 C26 . 1.170(4) y O5 C23 . 1.345(6) y O5 C21 . 1.371(5) y C1 C2 . 1.314(5) ? C1 C10 . 1.511(4) ? C1 H1 . .9300 ? C2 C3 . 1.470(5) ? C2 H2 . .9300 ? C3 C4 . 1.520(5) ? C4 C29 . 1.540(5) ? C4 C5 . 1.543(4) ? C4 C28 . 1.542(5) ? C5 C6 . 1.515(4) ? C5 C10 . 1.567(4) ? C5 H5 . .9800 ? C6 C7 . 1.518(4) ? C7 C8 . 1.542(4) ? C7 H7 . .9800 ? C8 C14 . 1.519(4) ? C8 C30 . 1.546(4) ? C8 C9 . 1.554(4) ? C9 C11 . 1.533(3) ? C9 C10 . 1.567(4) ? C9 H9 . .9800 ? C10 C19 . 1.551(4) ? C11 C12 . 1.506(4) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.531(4) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.519(4) ? C13 C18 . 1.545(4) ? C13 C17 . 1.561(4) ? C14 C15 . 1.328(4) ? C15 C16 . 1.496(4) ? C15 H15 . .9300 ? C16 C17 . 1.520(4) ? C16 H16A . .9700 ? C16 H16B . .9700 ? C17 C20 . 1.500(4) ? C17 H17 . .9800 ? C18 H18A . .9600 ? C18 H18B . .9600 ? C18 H18C . .9600 ? C19 H19A . .9600 ? C19 H19B . .9600 ? C19 H19C . .9600 ? C20 C21 . 1.333(5) ? C20 C22 . 1.422(5) ? C21 H21 . .9300 ? C22 C23 . 1.355(5) ? C22 H22 . .9300 ? C23 H23 . .9300 ? C26 C27 . 1.485(5) ? C27 H27A . .9600 ? C27 H27B . .9600 ? C27 H27C . .9600 ? C28 H28A . .9600 ? C28 H28B . .9600 ? C28 H28C . .9600 ? C29 H29A . .9600 ? C29 H29B . .9600 ? C29 H29C . .9600 ? C30 H30A . .9600 ? C30 H30B . .9600 ? C30 H30C . .9600 ?