#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/69/2006912.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_2006912 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 125 _journal_page_last 126 _publ_section_title ; Chasmanthinine ; loop_ _publ_author_name 'Parvez, Masood' 'Gul, Waseem' 'Anwar, Saeed' _chemical_name_common 'chasmanthinine' _chemical_formula_moiety 'C36 H49 N O9' _chemical_formula_sum 'C36 H49 N O9' _chemical_formula_structural 'C36 H49 N O9' _chemical_formula_analytical 'C36 H49 N O9' _chemical_formula_weight 639.78 _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+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 8.300(2) _cell_length_b 14.813(5) _cell_length_c 27.654(6) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 3400.0(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293.0(10) _exptl_crystal_density_diffrn 1.250 _diffrn_ambient_temperature 293.0(10) _refine_ls_R_factor_obs .0511 _refine_ls_wR_factor_obs .1262 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .6756(3) .4908(2) .78360(8) .0568(6) Uani d . 1 . O O2 .6810(4) .7060(2) .97521(9) .0836(9) Uani d D 1 . O O3 .3704(3) .5074(2) .97457(8) .0533(6) Uani d . 1 . O O4 .2104(2) .29439(14) .92058(7) .0434(5) Uani d . 1 . O O5 -.0203(3) .3688(2) .90565(9) .0620(6) Uani d . 1 . O O6 .5116(3) .1715(2) .76803(9) .0613(6) Uani d . 1 . O O7 .2112(3) .2179(2) .76602(10) .0731(8) Uani d D 1 . O O8 .3259(3) .14510(14) .86023(8) .0493(5) Uani d . 1 . O O9 .4138(4) .0926(2) .93175(10) .0853(9) Uani d . 1 . O N1 .4303(3) .5853(2) .85569(9) .0431(6) Uani d . 1 . N C1 .7320(4) .4889(2) .83278(11) .0472(7) Uani d . 1 . C C2 .7914(4) .5824(2) .84567(13) .0573(9) Uani d . 1 . C C3 .7988(4) .5983(2) .89916(12) .0556(8) Uani d . 1 . C C4 .6367(4) .5784(2) .92393(12) .0475(7) Uani d . 1 . C C5 .6035(4) .4761(2) .92026(10) .0419(7) Uani d . 1 . C C6 .4345(4) .4468(2) .93945(10) .0416(7) Uani d . 1 . C C7 .3287(3) .4383(2) .89367(10) .0393(6) Uani d . 1 . C C8 .3019(3) .3386(2) .88106(10) .0386(6) Uani d . 1 . C C9 .4647(3) .2894(2) .88364(11) .0418(7) Uani d . 1 . C C10 .6014(3) .3444(2) .85939(11) .0448(7) Uani d . 1 . C C11 .5964(3) .4491(2) .86545(10) .0401(7) Uani d . 1 . C C12 .6021(4) .3074(3) .80684(13) .0623(10) Uani d . 1 . C C13 .4691(4) .2375(2) .80314(12) .0503(8) Uani d . 1 . C C14 .4645(4) .2019(2) .85442(11) .0455(7) Uani d . 1 . C C15 .2129(4) .3227(2) .83269(11) .0438(7) Uani d . 1 . C C16 .3083(4) .2833(2) .79000(11) .0492(7) Uani d D 1 . C C17 .4292(3) .4856(2) .85460(10) .0393(6) Uani d . 1 . C C18 .6551(5) .6111(2) .97610(12) .0601(9) Uani d D 1 . C C19 .4941(4) .6279(2) .89992(11) .0482(7) Uani d . 1 . C C20 .7984(5) .4846(3) .74901(13) .0714(11) Uani d . 1 . C C21 .6495(14) .7494(8) 1.0202(3) .105(6) Uani d PD .50 . C C21A .7241(14) .7392(9) 1.0218(2) .098(5) Uani d PD .50 . C C22 .2350(4) .4730(3) .99992(13) .0653(10) Uani d . 1 . C C23 .0551(4) .3143(2) .92843(12) .0486(8) Uani d . 1 . C C24 -.0117(5) .2596(3) .96858(15) .0775(12) Uani d . 1 . C C25 .0628(9) .2449(8) .7445(5) .075(4) Uani d PD .50 . C C25A .1026(12) .2640(7) .7346(4) .085(4) Uani d PD .50 . C C26 .3147(5) .0936(2) .89978(12) .0574(9) Uani d . 1 . C C27 .1656(5) .0402(3) .89904(13) .0649(10) Uani d . 1 . C C28 .0544(4) .0471(2) .86523(12) .0547(8) Uani d . 1 . C C29 -.0961(3) -.0045(2) .85991(9) .0565(8) Uani d G 1 . C C30 -.2049(3) .0234(2) .82472(9) .0712(11) Uani d G 1 . C C31 -.3498(3) -.0224(2) .81881(12) .093(2) Uani d G 1 . C C32 -.3859(3) -.0959(2) .84808(14) .104(2) Uani d G 1 . C C33 -.2771(4) -.1238(2) .88326(12) .096(2) Uani d G 1 . C C34 -.1322(4) -.0780(2) .88918(9) .0778(12) Uani d G 1 . C C35 .2755(4) .6237(2) .84236(14) .0575(9) Uani d . 1 . C C36 .2811(5) .7252(2) .8346(2) .0715(11) Uani d . 1 . C H6 .4167 .1486 .7532 .079(2) Uiso calc R 1 . H H1 .8215 .4490 .8342 .079(2) Uiso calc R 1 . H H2A .8958 .5908 .8323 .079(2) Uiso calc R 1 . H H2B .7218 .6259 .8315 .079(2) Uiso calc R 1 . H H3A .8280 .6593 .9051 .079(2) Uiso calc R 1 . H H3B .8797 .5608 .9128 .079(2) Uiso calc R 1 . H H5 .6859 .4432 .9363 .079(2) Uiso calc R 1 . H H6A .4443 .3888 .9538 .079(2) Uiso calc R 1 . H H7 .2286 .4683 .8981 .079(2) Uiso calc R 1 . H H9 .4915 .2770 .9164 .079(2) Uiso calc R 1 . H H10 .6992 .3247 .8738 .079(2) Uiso calc R 1 . H H12A .5836 .3551 .7845 .079(2) Uiso calc R 1 . H H12B .7034 .2807 .7997 .079(2) Uiso calc R 1 . H H14 .5597 .1685 .8610 .079(2) Uiso calc R 1 . H H15A .1248 .2834 .8389 .079(2) Uiso calc R 1 . H H15B .1690 .3788 .8226 .079(2) Uiso calc R 1 . H H16 .3302 .3308 .7679 .079(2) Uiso calc R 1 . H H17 .3957 .4654 .8236 .079(2) Uiso calc R 1 . H H18A .5605 .5975 .9940 .079(2) Uiso calc R 1 . H H18B .7438 .5817 .9911 .079(2) Uiso calc R 1 . H H19A .4091 .6324 .9228 .079(2) Uiso calc R 1 . H H19B .5273 .6876 .8922 .079(2) Uiso calc R 1 . H H20A .7527 .4862 .7175 .079(2) Uiso calc R 1 . H H20B .8553 .4295 .7532 .079(2) Uiso calc R 1 . H H20C .8706 .5339 .7528 .079(2) Uiso calc R 1 . H H21A .6681 .8124 1.0172 .079(2) Uiso d PD .50 . H H21B .7186 .7255 1.0444 .079(2) Uiso d PD .50 . H H21C .5405 .7394 1.0293 .079(2) Uiso d PD .50 . H H21D .7484 .8017 1.0197 .079(2) Uiso d PD .50 . H H21E .8160 .7076 1.0333 .079(2) Uiso d PD .50 . H H21F .6370 .7305 1.0436 .079(2) Uiso d PD .50 . H H22A .1988 .5166 1.0226 .079(2) Uiso calc R 1 . H H22B .2647 .4193 1.0165 .079(2) Uiso calc R 1 . H H22C .1510 .4600 .9776 .079(2) Uiso calc R 1 . H H24A .0700 .2212 .9811 .079(2) Uiso calc R 1 . H H24B -.0985 .2239 .9569 .079(2) Uiso calc R 1 . H H24C -.0493 .2985 .9934 .079(2) Uiso calc R 1 . H H25A .0038 .1929 .7349 .079(2) Uiso d PD .50 . H H25B .0839 .2813 .7169 .079(2) Uiso d PD .50 . H H25C .0012 .2785 .7671 .079(2) Uiso d PD .50 . H H25D .0554 .2220 .7128 .079(2) Uiso d PD .50 . H H25E .1596 .3086 .7168 .079(2) Uiso d PD .50 . H H25F .0204 .2921 .7531 .079(2) Uiso d PD .50 . H H27 .1483 -.0018 .9244 .079(2) Uiso calc R 1 . H H28 .0740 .0914 .8411 .079(2) Uiso calc R 1 . H H30 -.1802 .0736 .8047 .079(2) Uiso calc R 1 . H H31 -.4241 -.0034 .7948 .079(2) Uiso calc R 1 . H H32 -.4849 -.1272 .8440 .079(2) Uiso calc R 1 . H H33 -.3018 -.1740 .9033 .079(2) Uiso calc R 1 . H H34 -.0578 -.0970 .9132 .079(2) Uiso calc R 1 . H H35A .1996 .6107 .8671 .079(2) Uiso calc R 1 . H H35B .2389 .5956 .8135 .079(2) Uiso calc R 1 . H H36A .1769 .7463 .8260 .079(2) Uiso calc R 1 . H H36B .3549 .7387 .8093 .079(2) Uiso calc R 1 . H H36C .3151 .7539 .8635 .079(2) 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 .0527(13) .0741(15) .0437(11) .0001(12) .0093(10) .0072(11) O2 .118(2) .067(2) .065(2) -.035(2) -.012(2) -.0090(14) O3 .0527(12) .0570(13) .0501(12) -.0131(11) .0089(10) -.0129(11) O4 .0386(10) .0487(11) .0429(10) -.0048(9) .0045(9) .0054(9) O5 .0401(12) .077(2) .0693(15) .0039(12) .0022(11) .0048(14) O6 .0574(13) .0664(15) .0602(14) .0016(12) .0057(12) -.0215(12) O7 .072(2) .073(2) .074(2) .0188(14) -.0353(14) -.0286(14) O8 .0525(12) .0455(11) .0499(12) -.0058(10) -.0068(10) .0036(10) O9 .095(2) .088(2) .073(2) -.016(2) -.034(2) .026(2) N1 .0375(12) .0436(13) .0482(14) -.0024(11) -.0092(11) .0035(12) C1 .0360(15) .060(2) .045(2) -.0024(14) -.0003(13) .009(2) C2 .041(2) .067(2) .064(2) -.012(2) .001(2) .014(2) C3 .041(2) .061(2) .065(2) -.017(2) -.008(2) .008(2) C4 .045(2) .049(2) .049(2) -.0086(14) -.0089(14) .0026(15) C5 .0391(14) .047(2) .0395(14) -.0042(13) -.0072(12) .0067(14) C6 .044(2) .044(2) .0366(14) -.0079(14) .0003(13) -.0020(13) C7 .0313(13) .045(2) .0417(15) -.0009(12) .0026(12) -.0002(13) C8 .0358(14) .043(2) .0365(14) -.0034(13) .0018(12) .0039(13) C9 .0348(14) .045(2) .046(2) -.0002(13) -.0017(12) -.0014(14) C10 .0334(14) .049(2) .052(2) -.0005(13) .0029(13) -.0006(15) C11 .0329(13) .046(2) .0409(15) -.0028(13) .0000(12) .0035(13) C12 .059(2) .072(2) .056(2) -.017(2) .017(2) -.016(2) C13 .050(2) .047(2) .054(2) .0014(15) .0076(15) -.008(2) C14 .0378(15) .046(2) .052(2) -.0002(13) -.0033(13) -.0020(15) C15 .0378(14) .050(2) .044(2) -.0064(14) -.0032(13) -.0024(14) C16 .060(2) .048(2) .039(2) .001(2) -.0017(15) .0000(14) C17 .0375(14) .0406(15) .0397(15) -.0019(13) -.0017(12) .0003(13) C18 .069(2) .059(2) .052(2) -.021(2) -.014(2) -.002(2) C19 .049(2) .047(2) .048(2) -.0055(15) -.0063(14) -.0002(15) C20 .076(3) .076(2) .062(2) .001(2) .031(2) .010(2) C21 .136(13) .074(7) .106(10) -.044(8) -.027(8) -.024(7) C21A .122(12) .114(10) .058(6) -.046(8) -.005(6) -.030(6) C22 .062(2) .078(3) .056(2) -.010(2) .020(2) -.015(2) C23 .040(2) .055(2) .051(2) -.006(2) .0077(14) -.003(2) C24 .065(2) .090(3) .077(3) -.011(2) .027(2) .016(2) C25 .064(6) .093(7) .068(6) .024(6) -.007(5) -.024(6) C25A .068(6) .121(9) .064(7) .029(6) -.036(7) -.013(6) C26 .071(2) .050(2) .051(2) -.006(2) -.010(2) .008(2) C27 .084(3) .059(2) .052(2) -.019(2) -.004(2) .014(2) C28 .069(2) .047(2) .049(2) -.006(2) .009(2) -.002(2) C29 .064(2) .048(2) .058(2) -.011(2) .009(2) -.008(2) C30 .065(2) .056(2) .092(3) -.010(2) .002(2) -.004(2) C31 .071(3) .071(3) .138(4) -.005(2) -.019(3) -.016(3) C32 .080(3) .079(3) .152(5) -.034(3) .004(3) -.018(3) C33 .109(4) .068(3) .112(4) -.043(3) .023(3) -.005(3) C34 .096(3) .065(2) .072(3) -.021(2) .005(2) -.001(2) C35 .045(2) .058(2) .070(2) .002(2) -.017(2) .008(2) C36 .068(2) .061(2) .086(3) .009(2) -.019(2) .004(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 C1 . 1.438(4) n O1 C20 . 1.401(4) n O2 C18 . 1.423(4) n O2 C21 . 1.424(2) n O2 C21A . 1.423(2) n O3 C6 . 1.425(4) n O3 C22 . 1.419(4) n O4 C8 . 1.483(3) n O4 C23 . 1.340(4) n O5 C23 . 1.201(4) n O6 C13 . 1.423(4) n O7 C16 . 1.424(4) n O7 C25 . 1.425(2) n O7 C25A . 1.426(2) n O8 C14 . 1.434(4) n O8 C26 . 1.336(4) n O9 C26 . 1.208(4) n N1 C17 . 1.477(4) n N1 C19 . 1.475(4) n N1 C35 . 1.453(4) n C1 C2 . 1.513(5) n C1 C11 . 1.559(4) n C2 C3 . 1.499(5) n C3 C4 . 1.538(5) n C4 C18 . 1.529(4) n C4 C5 . 1.542(4) n C4 C19 . 1.543(4) n C5 C6 . 1.561(4) n C5 C11 . 1.569(4) n C6 C7 . 1.546(4) n C7 C17 . 1.534(4) n C7 C8 . 1.535(4) n C8 C9 . 1.536(4) n C8 C15 . 1.546(4) n C9 C14 . 1.527(4) n C9 C10 . 1.550(4) n C10 C12 . 1.553(5) n C10 C11 . 1.560(4) n C11 C17 . 1.519(4) n C12 C13 . 1.517(5) n C13 C14 . 1.514(5) n C13 C16 . 1.540(5) n C15 C16 . 1.536(4) n C21 C21A . .64(2) n C23 C24 . 1.482(5) n C25 C25A . .51(2) n C26 C27 . 1.469(5) n C27 C28 . 1.318(5) n C28 C29 . 1.472(4) n C29 C30 . 1.39 n C29 C34 . 1.39 n C30 C31 . 1.39 n C31 C32 . 1.39 n C32 C33 . 1.39 n C33 C34 . 1.39 n C35 C36 . 1.519(5) n _cod_database_code 2006912