#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200132.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_2200132 loop_ _publ_author_name 'Sarkhel, Sanjay' 'Yadava, Umesh' 'Prakash, Prem' 'Jain, Girish K.' 'Singh, Satywan' 'Maulik, Prakash R.' _publ_section_title ; Guggulsterone E, a lipid lowering agent from Commiphora mukul ; _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C21 H28 O2' _chemical_formula_sum 'C21 H28 O2' _chemical_formula_weight 312.44 _chemical_melting_point 169.0(10) _chemical_name_common 'Guggulsterone E' _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.00 _cell_angle_beta 94.862(12) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.4634(11) _cell_length_b 13.747(2) _cell_length_c 17.352(3) _cell_measurement_temperature 293(2) _cell_volume 1773.8(5) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.170 _[local]_cod_cif_authors_sg_H-M 'P 21' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_chemical_melting_point' value '168-170' was changed to '169.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2200132 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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 C1 .1816(10) .7886(6) .7295(4) .0565(18) Uani d . 1 . . C H1A .0856 .7895 .6882 .068 Uiso calc R 1 . . H H1B .1541 .7380 .7656 .068 Uiso calc R 1 . . H C2 .1855(11) .8856(6) .7708(4) .063(2) Uani d . 1 . . C H2A .1902 .9374 .7331 .075 Uiso calc R 1 . . H H2B .0753 .8932 .7961 .075 Uiso calc R 1 . . H C3 .3441(13) .8951(6) .8304(4) .071(2) Uani d . 1 . . C C4 .5048(11) .8412(7) .8150(5) .068(2) Uani d . 1 . . C H4 .6047 .8473 .8505 .081 Uiso calc R 1 . . H C5 .5204(8) .7839(6) .7542(4) .0484(16) Uani d . 1 . . C C6 .6961(10) .7412(7) .7382(5) .072(2) Uani d . 1 . . C H6A .7800 .7492 .7836 .086 Uiso calc R 1 . . H H6B .7433 .7767 .6961 .086 Uiso calc R 1 . . H C7 .6847(9) .6335(6) .7172(5) .062(2) Uani d . 1 . . C H7A .6578 .5962 .7622 .074 Uiso calc R 1 . . H H7B .8000 .6118 .7017 .074 Uiso calc R 1 . . H C8 .5387(8) .6148(5) .6509(4) .0428(16) Uani d . 1 . . C H8 .5699 .6494 .6045 .051 Uiso calc R 1 . . H C9 .3583(8) .6532(5) .6749(4) .0391(14) Uani d . 1 . . C H9 .3352 .6183 .7223 .047 Uiso calc R 1 . . H C10 .3575(8) .7631(5) .6953(4) .0422(15) Uani d . 1 . . C C11 .2015(8) .6266(5) .6142(4) .0473(17) Uani d . 1 . . C H11A .0884 .6439 .6344 .057 Uiso calc R 1 . . H H11B .2124 .6647 .5677 .057 Uiso calc R 1 . . H C12 .1980(8) .5186(5) .5932(4) .0490(17) Uani d . 1 . . C H12A .1700 .4810 .6379 .059 Uiso calc R 1 . . H H12B .1034 .5072 .5523 .059 Uiso calc R 1 . . H C13 .3734(8) .4840(5) .5669(4) .0406(15) Uani d . 1 . . C C14 .5201(7) .5081(5) .6333(4) .0407(15) Uani d . 1 . . C H14 .4771 .4789 .6798 .049 Uiso calc R 1 . . H C15 .6806(9) .4463(6) .6148(4) .0559(19) Uani d . 1 . . C H15A .7487 .4776 .5765 .067 Uiso calc R 1 . . H H15B .7598 .4333 .6609 .067 Uiso calc R 1 . . H C16 .5906(11) .3540(6) .5832(4) .060(2) Uani d . 1 . . C C17 .4013(10) .3753(5) .5586(4) .0486(17) Uani d . 1 . . C C18 .2919(12) .3046(6) .5319(4) .061(2) Uani d . 1 . . C H18 .3404 .2422 .5344 .073 Uiso calc R 1 . . H C19 .1031(13) .3116(7) .4985(5) .087(3) Uani d . 1 . . C H19A .0238 .3045 .5390 .130 Uiso calc R 1 . . H H19B .0793 .2611 .4609 .130 Uiso calc R 1 . . H H19C .0838 .3739 .4742 .130 Uiso calc R 1 . . H C20 .3779(13) .8276(6) .6235(4) .075(3) Uani d . 1 . . C H20A .3689 .8949 .6375 .112 Uiso calc R 1 . . H H20B .2845 .8121 .5839 .112 Uiso calc R 1 . . H H20C .4931 .8159 .6044 .112 Uiso calc R 1 . . H C21 .4116(11) .5306(6) .4891(4) .061(2) Uani d . 1 . . C H21A .3417 .4983 .4477 .091 Uiso calc R 1 . . H H21B .5371 .5243 .4818 .091 Uiso calc R 1 . . H H21C .3798 .5983 .4894 .091 Uiso calc R 1 . . H O1 .3400(11) .9490(6) .8865(4) .113(3) Uani d . 1 . . O O2 .6718(9) .2766(5) .5802(4) .0865(19) Uani d . 1 . . O C31 -.0048(10) .2322(6) .7183(4) .0568(19) Uani d . 1 . . C H31A -.1165 .2497 .7396 .068 Uiso calc R 1 . . H H31B .0239 .2836 .6831 .068 Uiso calc R 1 . . H C32 -.0335(10) .1371(6) .6725(5) .064(2) Uani d . 1 . . C H32A -.0776 .0871 .7055 .076 Uiso calc R 1 . . H H32B -.1228 .1471 .6292 .076 Uiso calc R 1 . . H C33 .1420(12) .1047(6) .6430(5) .066(2) Uani d . 1 . . C C34 .3048(11) .1251(6) .6894(5) .062(2) Uani d . 1 . . C H34 .4121 .1011 .6734 .075 Uiso calc R 1 . . H C35 .3106(9) .1770(5) .7550(4) .0525(18) Uani d . 1 . . C C36 .4773(9) .1844(6) .8060(5) .063(2) Uani d . 1 . . C H36A .5743 .1550 .7804 .076 Uiso calc R 1 . . H H36B .4632 .1475 .8527 .076 Uiso calc R 1 . . H C37 .5307(9) .2899(7) .8288(4) .060(2) Uani d . 1 . . C H37A .6353 .2894 .8660 .072 Uiso calc R 1 . . H H37B .5612 .3255 .7834 .072 Uiso calc R 1 . . H C38 .3728(8) .3396(5) .8641(4) .0475(17) Uani d . 1 . . C H38 .3515 .3072 .9128 .057 Uiso calc R 1 . . H C39 .1998(8) .3340(5) .8083(4) .0437(16) Uani d . 1 . . C H39 .2286 .3663 .7606 .052 Uiso calc R 1 . . H C40 .1453(8) .2271(5) .7848(4) .0442(16) Uani d . 1 . . C C41 .0478(8) .3928(6) .8385(4) .0532(18) Uani d . 1 . . C H41A .0088 .3601 .8837 .064 Uiso calc R 1 . . H H41B -.0529 .3930 .7994 .064 Uiso calc R 1 . . H C42 .0940(10) .4989(6) .8605(4) .0550(18) Uani d . 1 . . C H42A .1164 .5354 .8145 .066 Uiso calc R 1 . . H H42B -.0066 .5287 .8834 .066 Uiso calc R 1 . . H C43 .2589(9) .5017(6) .9174(4) .0493(17) Uani d . 1 . . C C44 .4137(9) .4481(6) .8801(4) .0532(18) Uani d . 1 . . C H44 .4185 .4779 .8290 .064 Uiso calc R 1 . . H C45 .5892(10) .4783(7) .9261(5) .064(2) Uani d . 1 . . C H45A .6094 .4414 .9737 .076 Uiso calc R 1 . . H H45B .6917 .4706 .8958 .076 Uiso calc R 1 . . H C46 .5524(11) .5838(7) .9419(4) .071(2) Uani d . 1 . . C C47 .3530(11) .6003(6) .9359(4) .059(2) Uani d . 1 . . C C48 .2849(11) .6891(7) .9477(4) .065(2) Uani d . 1 . . C H48 .3697 .7381 .9577 .078 Uiso calc R 1 . . H C49 .0969(12) .7203(7) .9472(5) .080(3) Uani d . 1 . . C H49A .0568 .7450 .8970 .120 Uiso calc R 1 . . H H49B .0873 .7705 .9852 .120 Uiso calc R 1 . . H H49C .0236 .6659 .9593 .120 Uiso calc R 1 . . H C50 .0823(11) .1704(6) .8531(4) .064(2) Uani d . 1 . . C H50A -.0405 .1868 .8598 .095 Uiso calc R 1 . . H H50B .1564 .1868 .8992 .095 Uiso calc R 1 . . H H50C .0913 .1019 .8434 .095 Uiso calc R 1 . . H C51 .2240(12) .4579(7) .9977(4) .073(2) Uani d . 1 . . C H51A .1321 .4948 1.0199 .110 Uiso calc R 1 . . H H51B .3328 .4604 1.0314 .110 Uiso calc R 1 . . H H51C .1856 .3915 .9912 .110 Uiso calc R 1 . . H O31 .1349(10) .0565(5) .5829(4) .098(2) Uani d . 1 . . O O32 .6673(8) .6438(6) .9587(4) .093(2) Uani d . 1 . . O 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 C1 .061(4) .052(4) .057(4) .011(4) .008(3) -.002(4) C2 .076(5) .051(5) .063(4) .006(4) .022(4) -.007(4) C3 .111(7) .057(5) .044(4) .006(5) -.002(4) -.005(4) C4 .063(5) .074(6) .065(5) -.013(5) -.003(4) -.024(4) C5 .044(4) .051(4) .049(4) -.004(3) -.002(3) -.004(3) C6 .052(4) .081(6) .082(5) -.016(4) .001(4) -.037(5) C7 .045(4) .068(5) .072(5) .000(4) .003(3) -.019(4) C8 .029(3) .051(4) .049(4) -.002(3) .006(3) -.003(3) C9 .039(3) .040(4) .038(3) -.001(3) -.001(3) -.001(3) C10 .044(3) .040(4) .044(3) .006(3) .007(3) -.003(3) C11 .032(3) .049(4) .061(4) .006(3) .006(3) -.008(4) C12 .038(3) .056(4) .053(4) -.006(3) .002(3) -.010(3) C13 .039(3) .043(4) .038(3) -.004(3) -.003(3) .005(3) C14 .028(3) .053(4) .041(3) -.002(3) .000(3) -.001(3) C15 .042(4) .059(5) .065(4) .005(4) -.003(3) .000(4) C16 .078(5) .045(5) .057(4) .014(4) .007(4) -.001(4) C17 .066(5) .035(4) .046(4) .002(4) .015(3) .004(3) C18 .082(6) .043(4) .061(4) -.004(4) .020(4) -.003(4) C19 .108(7) .068(6) .085(6) -.036(6) .011(5) -.021(5) C20 .126(8) .047(5) .054(4) -.004(5) .026(5) .004(4) C21 .085(5) .053(5) .044(4) .008(4) .010(4) .004(3) O1 .154(6) .114(6) .067(4) .040(5) -.008(4) -.049(4) O2 .104(5) .054(4) .100(4) .032(4) -.005(4) -.008(3) C31 .056(4) .050(4) .064(4) .011(4) .003(4) -.001(4) C32 .056(4) .058(5) .072(5) -.010(4) -.020(4) -.003(4) C33 .082(6) .053(5) .062(5) .011(4) .002(4) .000(4) C34 .065(5) .055(5) .067(5) .015(4) .008(4) .004(4) C35 .047(4) .050(4) .060(4) .006(3) -.002(3) .010(4) C36 .044(4) .064(5) .081(5) .018(4) .001(4) -.003(4) C37 .038(4) .071(5) .071(5) .002(4) -.001(3) .005(4) C38 .034(3) .056(4) .052(4) .000(3) .002(3) .003(3) C39 .034(3) .051(4) .045(3) .005(3) -.003(3) .007(3) C40 .037(3) .049(4) .046(3) .006(3) -.005(3) .002(3) C41 .033(3) .062(5) .063(4) -.003(3) -.005(3) -.001(4) C42 .054(4) .054(5) .057(4) .004(4) .004(3) .002(4) C43 .050(4) .058(5) .040(3) -.006(4) .005(3) -.002(3) C44 .048(4) .066(5) .046(3) -.007(4) .006(3) .002(4) C45 .048(4) .076(6) .068(5) .000(4) .012(3) -.006(4) C46 .073(5) .084(7) .055(4) -.035(5) .007(4) -.013(4) C47 .070(5) .069(6) .039(4) -.021(4) .009(3) -.005(4) C48 .070(5) .074(6) .051(4) -.016(5) .010(4) -.012(4) C49 .093(6) .077(7) .074(5) -.012(6) .036(5) -.011(5) C50 .066(5) .061(5) .064(4) -.004(4) .007(4) .005(4) C51 .085(6) .080(6) .058(4) -.015(5) .025(4) .000(4) O31 .128(5) .088(5) .075(4) .016(4) -.009(4) -.032(4) O32 .079(4) .089(5) .107(5) -.023(4) -.015(3) -.012(4) 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 C1 C2 . 1.513(11) ? C1 C10 . 1.526(9) ? C1 H1A . .970 ? C1 H1B . .970 ? C2 C3 . 1.510(11) ? C2 H2A . .970 ? C2 H2B . .970 ? C3 O1 . 1.227(9) ? C3 C4 . 1.453(12) ? C4 C5 . 1.330(10) ? C4 H4 . .930 ? C5 C6 . 1.484(10) ? C5 C10 . 1.546(9) ? C6 C7 . 1.525(12) ? C6 H6A . .970 ? C6 H6B . .970 ? C7 C8 . 1.537(9) ? C7 H7A . .970 ? C7 H7B . .970 ? C8 C14 . 1.503(10) ? C8 C9 . 1.536(8) ? C8 H8 . .980 ? C9 C11 . 1.551(9) ? C9 C10 . 1.552(9) ? C9 H9 . .980 ? C10 C20 . 1.549(10) ? C11 C12 . 1.530(10) ? C11 H11A . .970 ? C11 H11B . .970 ? C12 C13 . 1.499(9) ? C12 H12A . .970 ? C12 H12B . .970 ? C13 C17 . 1.517(10) ? C13 C21 . 1.543(9) ? C13 C14 . 1.556(8) ? C14 C15 . 1.524(10) ? C14 H14 . .980 ? C15 C16 . 1.518(11) ? C15 H15A . .970 ? C15 H15B . .970 ? C16 O2 . 1.228(9) ? C16 C17 . 1.470(11) ? C17 C18 . 1.328(10) ? C18 C19 . 1.480(12) ? C18 H18 . .930 ? C19 H19A . .960 ? C19 H19B . .960 ? C19 H19C . .960 ? C20 H20A . .960 ? C20 H20B . .960 ? C20 H20C . .960 ? C21 H21A . .960 ? C21 H21B . .960 ? C21 H21C . .960 ? C31 C32 . 1.536(11) ? C31 C40 . 1.540(9) ? C31 H31A . .970 ? C31 H31B . .970 ? C32 C33 . 1.513(11) ? C32 H32A . .970 ? C32 H32B . .970 ? C33 O31 . 1.233(10) ? C33 C34 . 1.428(11) ? C34 C35 . 1.340(10) ? C34 H34 . .930 ? C35 C36 . 1.468(10) ? C35 C40 . 1.541(9) ? C36 C37 . 1.546(11) ? C36 H36A . .970 ? C36 H36B . .970 ? C37 C38 . 1.534(9) ? C37 H37A . .970 ? C37 H37B . .970 ? C38 C44 . 1.542(11) ? C38 C39 . 1.548(9) ? C38 H38 . .980 ? C39 C41 . 1.522(10) ? C39 C40 . 1.570(10) ? C39 H39 . .980 ? C40 C50 . 1.526(10) ? C41 C42 . 1.539(11) ? C41 H41A . .970 ? C41 H41B . .970 ? C42 C43 . 1.511(10) ? C42 H42A . .970 ? C42 H42B . .970 ? C43 C47 . 1.548(11) ? C43 C44 . 1.557(10) ? C43 C51 . 1.560(10) ? C44 C45 . 1.532(10) ? C44 H44 . .980 ? C45 C46 . 1.506(13) ? C45 H45A . .970 ? C45 H45B . .970 ? C46 O32 . 1.207(10) ? C46 C47 . 1.500(12) ? C47 C48 . 1.345(12) ? C48 C49 . 1.466(12) ? C48 H48 . .930 ? C49 H49A . .960 ? C49 H49B . .960 ? C49 H49C . .960 ? C50 H50A . .960 ? C50 H50B . .960 ? C50 H50C . .960 ? C51 H51A . .960 ? C51 H51B . .960 ? C51 H51C . .960 ?