#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/46/2014642.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_2014642 loop_ _publ_author_name 'Solomon, K. Anand' 'Malathi, R.' 'Rajan, S. S.' 'Anitha, G.' 'Raj, J. Josepha Lourdu' 'Narasimhan, S.' 'Suresh, G.' 'Gopalakrishnan, Geetha' _publ_section_title ; The isomeric compounds nimbolide and isonimbolide ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first o70 _journal_page_last o72 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'C27 H30 O7' _chemical_formula_moiety 'C27 H30 O7' _chemical_formula_sum 'C27 H30 O7' _chemical_formula_weight 466.51 _chemical_name_common Nimbolide _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.115(3) _cell_length_b 12.225(4) _cell_length_c 15.710(3) _cell_measurement_temperature 293(2) _cell_volume 2326.8(10) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.332 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 ; _cod_database_code 2014642 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' 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 0.6613(3) 0.3608(4) 0.9991(2) 0.0863(13) Uani d . 1 . . O O6 0.9127(3) 0.2687(3) 0.6940(2) 0.0615(9) Uani d . 1 . . O O7 0.6887(3) 0.2937(2) 0.6557(2) 0.0534(8) Uani d . 1 . . O O12 0.4232(3) 0.3780(3) 0.8542(3) 0.0766(12) Uani d . 1 . . O O27 0.3838(3) 0.5555(3) 0.8562(3) 0.0842(13) Uani d D 1 . . O O28 0.9928(4) 0.1214(4) 0.7530(4) 0.0926(14) Uani d . 1 . . O C1 0.7359(4) 0.3384(4) 0.9499(3) 0.0556(12) Uani d . 1 . . C C2 0.8079(5) 0.2456(5) 0.9693(4) 0.0775(17) Uani d . 1 . . C H2 0.7932 0.2076 1.0193 0.093 Uiso calc R 1 . . H C3 0.8927(5) 0.2098(5) 0.9223(4) 0.0775(17) Uani d . 1 . . C H3 0.9316 0.1476 0.9384 0.093 Uiso calc R 1 . . H C4 0.9240(4) 0.2706(4) 0.8439(3) 0.0569(12) Uani d . 1 . . C C5 0.8214(3) 0.3291(4) 0.8117(3) 0.0437(9) Uani d . 1 . . C H5 0.7688 0.2695 0.8018 0.052 Uiso calc R 1 . . H C6 0.8519(4) 0.3645(4) 0.7247(3) 0.0501(10) Uani d . 1 . . C H6 0.9006 0.4284 0.7271 0.060 Uiso calc R 1 . . H C7 0.7492(4) 0.3904(4) 0.6733(3) 0.0467(10) Uani d . 1 . . C H7 0.7711 0.4244 0.6194 0.056 Uiso calc R 1 . . H C8 0.6717(4) 0.4708(3) 0.7228(3) 0.0435(9) Uani d . 1 . . C C9 0.6521(3) 0.4323(3) 0.8180(3) 0.0408(9) Uani d . 1 B . C H9 0.6138 0.3620 0.8131 0.049 Uiso calc R 1 . . H C10 0.7588(3) 0.4066(3) 0.8702(3) 0.0453(10) Uani d . 1 . . C C11 0.5697(4) 0.5081(4) 0.8637(3) 0.0545(11) Uani d . 1 . . C H11A 0.5893 0.5123 0.9234 0.065 Uiso calc R 1 B . H H11B 0.5760 0.5811 0.8399 0.065 Uiso calc R 1 . . H C12 0.4528(4) 0.4711(4) 0.8563(3) 0.0520(11) Uani d . 1 B . C C13 0.4936(4) 0.4961(4) 0.6254(3) 0.0512(11) Uani d . 1 . . C C14 0.5700(4) 0.4428(3) 0.6726(3) 0.0435(9) Uani d . 1 . . C C15 0.5739(4) 0.3234(3) 0.6518(3) 0.0460(10) Uani d . 1 . . C H15 0.5314 0.2815 0.6937 0.055 Uiso calc R 1 . . H C16 0.5182(4) 0.3180(4) 0.5647(3) 0.0541(11) Uani d . 1 . . C H16A 0.4784 0.2497 0.5575 0.065 Uiso calc R 1 . . H H16B 0.5718 0.3255 0.5192 0.065 Uiso calc R 1 . . H C17 0.4379(4) 0.4171(4) 0.5670(3) 0.0543(11) Uani d . 1 A . C H17 0.4339 0.4494 0.5100 0.065 Uiso calc R 1 . . H C18 0.4620(5) 0.6132(4) 0.6271(4) 0.0724(16) Uani d . 1 . . C H18A 0.4053 0.6263 0.5857 0.109 Uiso calc R 1 . . H H18B 0.5253 0.6574 0.6140 0.109 Uiso calc R 1 . . H H18C 0.4351 0.6319 0.6827 0.109 Uiso calc R 1 . . H C19 0.8220(4) 0.5086(4) 0.9002(3) 0.0589(12) Uani d . 1 . . C H19A 0.8543 0.5446 0.8519 0.088 Uiso calc R 1 . . H H19B 0.8792 0.4872 0.9391 0.088 Uiso calc R 1 . . H H19C 0.7720 0.5577 0.9283 0.088 Uiso calc R 1 . . H C20 0.3226(4) 0.3867(5) 0.5954(3) 0.0637(13) Uani d D 1 . . C C23A 0.1478(17) 0.3371(19) 0.6006(10) 0.102(5) Uani d PDU 0.526(11) A 1 C H23A 0.0762 0.3248 0.5815 0.122 Uiso calc PR 0.526(11) A 1 H O21A 0.1807(8) 0.3242(11) 0.6807(7) 0.093(3) Uani d PDU 0.526(11) A 1 O C21A 0.2896(10) 0.3499(14) 0.6702(9) 0.100(4) Uani d PDU 0.526(11) A 1 C H21A 0.3394 0.3416 0.7148 0.120 Uiso calc PR 0.526(11) A 1 H C22A 0.2295(15) 0.3696(18) 0.5522(14) 0.133(6) Uani d PDU 0.526(11) A 1 C H22A 0.2232 0.3796 0.4937 0.160 Uiso calc PR 0.526(11) A 1 H C23B 0.1617(18) 0.3047(14) 0.6142(12) 0.082(4) Uani d PDU 0.474(11) A 2 C H23B 0.1102 0.2484 0.6166 0.098 Uiso calc PR 0.474(11) A 2 H O21B 0.1629(12) 0.3981(15) 0.6599(11) 0.130(4) Uani d PDU 0.474(11) A 2 O C21B 0.2716(13) 0.4394(17) 0.6579(12) 0.119(6) Uani d PDU 0.474(11) A 2 C H21B 0.3015 0.4928 0.6933 0.143 Uiso calc PR 0.474(11) A 2 H C22B 0.2502(12) 0.3112(12) 0.5652(12) 0.089(4) Uani d PDU 0.474(11) A 2 C H22B 0.2613 0.2696 0.5164 0.107 Uiso calc PR 0.474(11) A 2 H C27A 0.2691(19) 0.535(3) 0.826(5) 0.105(12) Uani d PDU 0.39(7) B 1 C H27A 0.2285 0.6022 0.8252 0.158 Uiso calc PR 0.39(7) B 1 H H27B 0.2335 0.4836 0.8630 0.158 Uiso calc PR 0.39(7) B 1 H H27C 0.2716 0.5051 0.7691 0.158 Uiso calc PR 0.39(7) B 1 H C27B 0.2683(14) 0.526(2) 0.874(3) 0.101(7) Uani d PDU 0.61(7) B 2 C H27D 0.2232 0.5907 0.8726 0.151 Uiso calc PR 0.61(7) B 2 H H27E 0.2636 0.4935 0.9298 0.151 Uiso calc PR 0.61(7) B 2 H H27F 0.2427 0.4749 0.8324 0.151 Uiso calc PR 0.61(7) B 2 H C28 0.9466(4) 0.2068(4) 0.7628(4) 0.0643(14) Uani d . 1 . . C C29 1.0287(4) 0.3406(5) 0.8603(4) 0.0705(15) Uani d . 1 . . C H29A 1.0491 0.3782 0.8090 0.106 Uiso calc R 1 . . H H29B 1.0882 0.2939 0.8779 0.106 Uiso calc R 1 . . H H29C 1.0137 0.3931 0.9043 0.106 Uiso calc R 1 . . H C30 0.7140(5) 0.5881(4) 0.7115(3) 0.0589(13) Uani d . 1 . . C H30A 0.6690 0.6372 0.7443 0.088 Uiso calc R 1 . . H H30B 0.7103 0.6081 0.6525 0.088 Uiso calc R 1 . . H H30C 0.7890 0.5926 0.7307 0.088 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 0.073(3) 0.123(4) 0.063(2) 0.012(3) 0.017(2) 0.022(2) O6 0.0392(15) 0.072(2) 0.074(2) 0.0050(17) 0.0022(16) -0.0179(19) O7 0.0451(16) 0.0459(15) 0.069(2) 0.0018(14) -0.0057(16) -0.0127(16) O12 0.062(2) 0.0531(19) 0.115(3) -0.0067(19) 0.016(2) 0.013(2) O27 0.0481(19) 0.0529(19) 0.151(4) 0.0083(16) 0.011(3) 0.001(3) O28 0.062(2) 0.075(3) 0.140(4) 0.021(2) -0.001(3) -0.019(3) C1 0.048(2) 0.069(3) 0.050(3) -0.004(2) -0.005(2) 0.005(2) C2 0.063(3) 0.090(4) 0.080(4) 0.007(3) 0.003(3) 0.037(3) C3 0.060(3) 0.076(4) 0.096(4) 0.007(3) -0.015(3) 0.032(3) C4 0.039(2) 0.060(3) 0.071(3) 0.007(2) -0.004(2) 0.008(2) C5 0.0322(19) 0.046(2) 0.053(2) 0.0010(18) -0.0033(18) 0.0026(19) C6 0.039(2) 0.049(2) 0.063(3) 0.0015(19) 0.004(2) -0.007(2) C7 0.044(2) 0.051(2) 0.045(2) -0.001(2) 0.0013(19) -0.0022(19) C8 0.042(2) 0.039(2) 0.049(2) -0.0022(18) -0.0015(19) -0.0011(18) C9 0.0343(18) 0.0388(18) 0.049(2) 0.0008(17) -0.0047(17) -0.0063(17) C10 0.038(2) 0.046(2) 0.052(2) -0.0025(19) -0.0014(19) -0.002(2) C11 0.051(2) 0.052(2) 0.061(3) 0.007(2) 0.004(2) -0.010(2) C12 0.048(2) 0.049(2) 0.059(3) 0.004(2) 0.010(2) 0.008(2) C13 0.051(2) 0.047(2) 0.055(2) 0.001(2) -0.007(2) 0.007(2) C14 0.042(2) 0.0414(19) 0.047(2) 0.0003(19) -0.0052(19) 0.0003(18) C15 0.044(2) 0.041(2) 0.053(2) 0.0004(19) -0.004(2) 0.0007(19) C16 0.058(3) 0.054(3) 0.050(2) -0.005(2) -0.002(2) -0.005(2) C17 0.051(2) 0.063(3) 0.048(2) -0.002(2) -0.008(2) 0.007(2) C18 0.082(4) 0.053(3) 0.082(4) 0.012(3) -0.022(3) 0.011(3) C19 0.053(3) 0.060(3) 0.063(3) -0.008(3) -0.007(2) -0.009(2) C20 0.048(3) 0.084(4) 0.059(3) -0.001(3) -0.007(2) -0.013(3) C23A 0.061(7) 0.147(10) 0.098(8) -0.035(8) 0.005(6) -0.026(8) O21A 0.073(5) 0.113(7) 0.094(6) -0.016(6) 0.014(5) 0.004(6) C21A 0.062(6) 0.123(10) 0.115(8) 0.001(7) 0.001(7) 0.043(8) C22A 0.112(10) 0.179(13) 0.109(9) -0.015(11) -0.005(9) 0.016(11) C23B 0.075(8) 0.089(8) 0.081(8) -0.012(7) 0.017(7) 0.008(7) O21B 0.096(7) 0.145(9) 0.151(8) -0.018(8) 0.032(7) -0.026(8) C21B 0.077(8) 0.137(12) 0.143(11) -0.029(10) 0.034(9) -0.051(11) C22B 0.078(8) 0.068(7) 0.120(10) -0.020(7) 0.042(7) -0.032(8) C27A 0.033(8) 0.066(11) 0.22(3) 0.018(7) 0.027(16) 0.01(2) C27B 0.041(6) 0.101(12) 0.16(2) 0.002(6) 0.035(9) -0.009(14) C28 0.032(2) 0.064(3) 0.097(4) 0.011(2) -0.006(3) -0.011(3) C29 0.039(2) 0.087(4) 0.085(4) -0.001(3) -0.014(3) -0.002(3) C30 0.063(3) 0.043(2) 0.071(3) -0.010(2) -0.005(3) 0.009(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 . 1.220(6) ? O6 C28 . 1.382(7) ? O6 C6 . 1.464(5) ? O7 C7 . 1.418(5) ? O7 C15 . 1.439(5) ? O12 C12 . 1.193(6) ? O27 C12 . 1.328(6) ? O27 C27B . 1.473(11) ? O27 C27A . 1.492(16) ? O28 C28 . 1.195(6) ? C1 C2 . 1.463(8) ? C1 C10 . 1.530(7) ? C2 C3 . 1.339(8) ? C2 H2 . 0.9300 ? C3 C4 . 1.488(8) ? C3 H3 . 0.9300 ? C4 C28 . 1.518(8) ? C4 C5 . 1.521(6) ? C4 C29 . 1.552(7) ? C5 C6 . 1.480(6) ? C5 C10 . 1.522(6) ? C5 H5 . 0.9800 ? C6 C7 . 1.518(6) ? C6 H6 . 0.9800 ? C7 C8 . 1.565(6) ? C7 H7 . 0.9800 ? C8 C14 . 1.502(6) ? C8 C30 . 1.533(6) ? C8 C9 . 1.587(6) ? C9 C11 . 1.540(6) ? C9 C10 . 1.562(6) ? C9 H9 . 0.9800 ? C10 C19 . 1.537(6) ? C11 C12 . 1.492(7) ? C11 H11A . 0.9700 ? C11 H11B . 0.9700 ? C13 C14 . 1.353(6) ? C13 C18 . 1.483(6) ? C13 C17 . 1.492(7) ? C14 C15 . 1.496(6) ? C15 C16 . 1.527(6) ? C15 H15 . 0.9800 ? C16 C17 . 1.555(7) ? C16 H16A . 0.9700 ? C16 H16B . 0.9700 ? C17 C20 . 1.513(7) ? C17 H17 . 0.9800 ? C18 H18A . 0.9600 ? C18 H18B . 0.9600 ? C18 H18C . 0.9600 ? C19 H19A . 0.9600 ? C19 H19B . 0.9600 ? C19 H19C . 0.9600 ? C20 C21A . 1.320(13) ? C20 C21B . 1.328(14) ? C20 C22A . 1.333(16) ? C20 C22B . 1.359(13) ? C23A C22A . 1.310(16) ? C23A O21A . 1.330(13) ? C23A H23A . 0.9300 ? O21A C21A . 1.367(13) ? C21A H21A . 0.9300 ? C22A H22A . 0.9300 ? C23B C22B . 1.322(16) ? C23B O21B . 1.349(14) ? C23B H23B . 0.9300 ? O21B C21B . 1.411(15) ? C21B H21B . 0.9300 ? C22B H22B . 0.9300 ? C27A H27A . 0.9600 ? C27A H27B . 0.9600 ? C27A H27C . 0.9600 ? C27B H27D . 0.9600 ? C27B H27E . 0.9600 ? C27B H27F . 0.9600 ? C29 H29A . 0.9600 ? C29 H29B . 0.9600 ? C29 H29C . 0.9600 ? C30 H30A . 0.9600 ? C30 H30B . 0.9600 ? C30 H30C . 0.9600 ?