#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014643.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_2014643
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  o70
_journal_page_last  o72
_publ_section_title
;
The isomeric compounds nimbolide and isonimbolide
;
loop_
_publ_author_name
  'Solomon, K. Anand'
  'Malathi, R.'
  'Rajan, S. S.'
  'Anitha, G.'
  'Raj, J. Josepha Lourdu'
  'Narasimhan, S.'
  'Suresh, G.'
  'Gopalakrishnan, Geetha'
_chemical_name_common  Isonimbolide
_chemical_formula_moiety  'C27 H30 O7'
_chemical_formula_sum  'C27 H30 O7'
_chemical_formula_iupac  'C27 H30 O7'
_chemical_formula_weight  466.51
_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  9.026(2)
_cell_length_b  14.009(18)
_cell_length_c  18.495(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2339(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.325
_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
  C1 0.6506(6) 0.0539(4) 0.2753(3) 0.0511(14) Uani d . 1 . . C
  C2 0.6964(7) 0.0524(4) 0.3517(3) 0.0575(16) Uani d . 1 . . C
  H2 0.7372 -0.0040 0.3693 0.069 Uiso calc R 1 . . H
  C3 0.6839(7) 0.1261(4) 0.3983(3) 0.0557(15) Uani d . 1 . . C
  H3 0.7197 0.1208 0.4453 0.067 Uiso calc R 1 . . H
  C4 0.6124(7) 0.2157(4) 0.3736(3) 0.0492(14) Uani d . 1 . . C
  C5 0.6326(6) 0.2219(3) 0.2923(2) 0.0392(12) Uani d . 1 . . C
  H5 0.7405 0.2196 0.2866 0.047 Uiso calc R 1 . . H
  C6 0.5963(7) 0.3239(3) 0.2751(2) 0.0436(13) Uani d . 1 . . C
  H6 0.4887 0.3337 0.2747 0.052 Uiso calc R 1 . . H
  C7 0.6613(6) 0.3497(3) 0.2035(3) 0.0454(13) Uani d . 1 . . C
  H7 0.6256 0.4129 0.1889 0.054 Uiso calc R 1 . . H
  C8 0.6250(6) 0.2757(3) 0.1430(2) 0.0431(13) Uani d . 1 . . C
  C9 0.6489(6) 0.1696(3) 0.1678(3) 0.0449(13) Uani d . 1 . . C
  H9 0.7561 0.1633 0.1746 0.054 Uiso calc R 1 . . H
  C10 0.5795(6) 0.1434(4) 0.2431(3) 0.0453(13) Uani d . 1 . . C
  C11 0.6101(7) 0.0986(4) 0.1061(3) 0.0616(17) Uani d . 1 . . C
  H11A 0.5157 0.0691 0.1177 0.074 Uiso calc R 1 . . H
  H11B 0.5964 0.1350 0.0620 0.074 Uiso calc R 1 . . H
  C12 0.7183(9) 0.0214(5) 0.0912(3) 0.069(2) Uani d . 1 . . C
  C15 0.7206(8) 0.3623(4) 0.0217(3) 0.0624(17) Uani d . 1 . . C
  H13A 0.7745 0.3396 -0.0202 0.075 Uiso calc R 1 . . H
  H13B 0.6156 0.3631 0.0107 0.075 Uiso calc R 1 . . H
  C14 0.7524(7) 0.2996(4) 0.0881(3) 0.0492(14) Uani d . 1 . . C
  H14 0.7986 0.2399 0.0721 0.059 Uiso calc R 1 . . H
  C13 0.8669(6) 0.3577(4) 0.1334(3) 0.0477(13) Uani d . 1 . . C
  C17 0.8515(6) 0.4584(4) 0.1046(3) 0.0483(13) Uani d . 1 . . C
  C16 0.7733(7) 0.4593(4) 0.0440(3) 0.0591(16) Uani d . 1 . . C
  H17 0.7532 0.5146 0.0179 0.071 Uiso calc R 1 . . H
  C19 0.4102(7) 0.1268(5) 0.2428(4) 0.0654(17) Uani d . 1 . . C
  H19A 0.3618 0.1807 0.2211 0.098 Uiso calc R 1 . . H
  H19B 0.3759 0.1190 0.2915 0.098 Uiso calc R 1 . . H
  H19C 0.3880 0.0703 0.2154 0.098 Uiso calc R 1 . . H
  C20 0.9101(6) 0.5411(4) 0.1430(3) 0.0521(15) Uani d . 1 . . C
  C21 0.9596(7) 0.5456(4) 0.2124(3) 0.0605(16) Uani d . 1 . . C
  H21 0.9678 0.4930 0.2428 0.073 Uiso calc R 1 . . H
  C22 0.9188(7) 0.6382(4) 0.1174(3) 0.0566(15) Uani d . 1 . . C
  H22 0.8951 0.6597 0.0712 0.068 Uiso calc R 1 . . H
  C23 0.9674(7) 0.6912(4) 0.1725(4) 0.0692(18) Uani d . 1 . . C
  H23 0.9803 0.7570 0.1707 0.083 Uiso calc R 1 . . H
  C27 0.9682(9) -0.0301(6) 0.0908(4) 0.096(2) Uani d . 1 . . C
  H27A 1.0638 -0.0068 0.1053 0.144 Uiso calc R 1 . . H
  H27B 0.9693 -0.0439 0.0400 0.144 Uiso calc R 1 . . H
  H27C 0.9454 -0.0872 0.1173 0.144 Uiso calc R 1 . . H
  C28 0.6828(7) 0.3113(4) 0.3930(3) 0.0531(15) Uani d . 1 . . C
  C29 0.4535(7) 0.2206(4) 0.4051(3) 0.0668(18) Uani d . 1 . . C
  H29A 0.4027 0.1618 0.3954 0.100 Uiso calc R 1 . . H
  H29B 0.4007 0.2725 0.3831 0.100 Uiso calc R 1 . . H
  H29C 0.4586 0.2306 0.4564 0.100 Uiso calc R 1 . . H
  C30 0.4696(7) 0.2979(5) 0.1143(3) 0.0609(16) Uani d . 1 . . C
  H30A 0.4441 0.2529 0.0772 0.091 Uiso calc R 1 . . H
  H30B 0.4679 0.3613 0.0946 0.091 Uiso calc R 1 . . H
  H30C 0.3993 0.2935 0.1531 0.091 Uiso calc R 1 . . H
  C18 1.0245(7) 0.3206(4) 0.1310(3) 0.0647(18) Uani d . 1 . . C
  H31A 1.0863 0.3596 0.1612 0.097 Uiso calc R 1 . . H
  H31B 1.0603 0.3229 0.0821 0.097 Uiso calc R 1 . . H
  H31C 1.0267 0.2559 0.1481 0.097 Uiso calc R 1 . . H
  O1 0.6672(5) -0.0196(3) 0.2390(2) 0.0720(12) Uani d . 1 . . O
  O12 0.6786(8) -0.0550(4) 0.0648(3) 0.114(2) Uani d . 1 . . O
  O7 0.8194(4) 0.3509(2) 0.20789(16) 0.0462(9) Uani d . 1 . . O
  O6 0.6638(4) 0.3739(2) 0.33638(17) 0.0521(10) Uani d . 1 . . O
  O21 0.9957(5) 0.6362(3) 0.2319(2) 0.0701(12) Uani d . 1 . . O
  O27 0.8561(5) 0.0424(3) 0.1059(2) 0.0744(13) Uani d . 1 . . O
  O28 0.7461(6) 0.3362(3) 0.44667(19) 0.0703(13) 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 0.050(3) 0.031(3) 0.072(4) -0.006(3) 0.010(3) 0.004(3)
  C2 0.059(4) 0.038(3) 0.075(4) 0.003(3) 0.008(3) 0.015(3)
  C3 0.074(4) 0.047(3) 0.047(3) -0.006(3) 0.005(3) 0.010(3)
  C4 0.066(4) 0.038(3) 0.043(3) 0.001(3) 0.010(3) 0.002(2)
  C5 0.047(3) 0.024(2) 0.047(3) 0.000(2) 0.008(3) 0.001(2)
  C6 0.051(3) 0.037(3) 0.043(3) 0.005(2) 0.004(3) -0.006(2)
  C7 0.055(4) 0.029(3) 0.052(3) 0.004(3) 0.003(3) -0.001(2)
  C8 0.054(3) 0.036(3) 0.039(3) 0.004(3) 0.000(3) -0.002(2)
  C9 0.048(3) 0.034(3) 0.052(3) -0.007(3) 0.006(3) -0.005(2)
  C10 0.050(3) 0.037(3) 0.048(3) 0.000(3) 0.006(3) 0.000(3)
  C11 0.070(4) 0.047(3) 0.067(4) -0.004(3) 0.001(3) -0.023(3)
  C12 0.095(6) 0.051(4) 0.061(4) 0.000(4) 0.007(4) -0.020(3)
  C15 0.089(5) 0.055(3) 0.043(3) 0.001(4) -0.001(3) -0.004(3)
  C14 0.074(4) 0.035(3) 0.039(3) 0.004(3) 0.002(3) -0.006(2)
  C13 0.054(4) 0.051(3) 0.037(3) 0.005(3) 0.009(3) 0.005(2)
  C17 0.064(4) 0.045(3) 0.036(3) -0.004(3) 0.011(3) 0.007(2)
  C16 0.077(4) 0.050(3) 0.050(3) 0.000(3) 0.006(3) 0.013(3)
  C19 0.055(4) 0.062(4) 0.079(4) -0.006(3) 0.000(3) -0.002(4)
  C20 0.055(3) 0.044(3) 0.057(3) -0.001(3) 0.009(3) 0.007(3)
  C21 0.080(4) 0.038(3) 0.064(4) -0.002(3) -0.004(4) 0.003(3)
  C22 0.059(4) 0.051(3) 0.060(3) -0.005(3) -0.004(3) 0.011(3)
  C23 0.068(5) 0.043(3) 0.096(5) -0.001(3) -0.015(4) 0.015(4)
  C27 0.102(6) 0.088(5) 0.098(5) 0.041(5) 0.018(5) -0.007(5)
  C28 0.066(4) 0.051(3) 0.042(3) 0.003(3) 0.011(3) -0.005(3)
  C29 0.070(4) 0.058(4) 0.072(4) -0.001(3) 0.023(4) 0.009(3)
  C30 0.062(4) 0.060(4) 0.061(4) 0.006(3) -0.014(3) -0.007(3)
  C18 0.069(4) 0.057(4) 0.069(4) 0.001(3) 0.013(4) 0.004(3)
  O1 0.098(3) 0.0340(19) 0.084(3) 0.000(2) 0.001(3) -0.005(2)
  O12 0.149(5) 0.068(3) 0.124(4) -0.021(4) 0.023(4) -0.048(3)
  O7 0.057(2) 0.0403(19) 0.0414(19) -0.0050(19) 0.0057(18) 0.0045(16)
  O6 0.077(3) 0.0366(18) 0.0422(18) -0.003(2) 0.005(2) -0.0057(16)
  O21 0.082(3) 0.046(2) 0.082(3) -0.005(2) -0.012(3) -0.001(2)
  O27 0.070(3) 0.062(3) 0.092(3) 0.007(3) 0.003(3) -0.019(2)
  O28 0.106(4) 0.061(3) 0.044(2) -0.006(3) -0.004(2) -0.0069(19)
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 O1 . 1.239(7) ?
  C1 C2 . 1.472(9) ?
  C1 C10 . 1.530(8) ?
  C2 C3 . 1.350(8) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.483(8) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.516(7) ?
  C4 C28 . 1.524(8) ?
  C4 C29 . 1.550(9) ?
  C5 C6 . 1.501(7) ?
  C5 C10 . 1.506(7) ?
  C5 H5 . 0.9800 ?
  C6 O6 . 1.466(6) ?
  C6 C7 . 1.492(7) ?
  C6 H6 . 0.9800 ?
  C7 O7 . 1.429(7) ?
  C7 C8 . 1.559(7) ?
  C7 H7 . 0.9800 ?
  C8 C30 . 1.532(8) ?
  C8 C9 . 1.571(7) ?
  C8 C14 . 1.570(8) ?
  C9 C11 . 1.554(7) ?
  C9 C10 . 1.569(7) ?
  C9 H9 . 0.9800 ?
  C10 C19 . 1.545(8) ?
  C11 C12 . 1.483(9) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 O12 . 1.230(8) ?
  C12 O27 . 1.307(8) ?
  C15 C16 . 1.497(8) ?
  C15 C14 . 1.537(8) ?
  C15 H13A . 0.9700 ?
  C15 H13B . 0.9700 ?
  C14 C13 . 1.559(8) ?
  C14 H14 . 0.9800 ?
  C13 O7 . 1.446(6) ?
  C13 C18 . 1.514(8) ?
  C13 C17 . 1.515(8) ?
  C17 C16 . 1.324(8) ?
  C17 C20 . 1.458(8) ?
  C16 H17 . 0.9300 ?
  C19 H19A . 0.9600 ?
  C19 H19B . 0.9600 ?
  C19 H19C . 0.9600 ?
  C20 C21 . 1.359(8) ?
  C20 C22 . 1.443(8) ?
  C21 O21 . 1.360(7) ?
  C21 H21 . 0.9300 ?
  C22 C23 . 1.335(9) ?
  C22 H22 . 0.9300 ?
  C23 O21 . 1.366(8) ?
  C23 H23 . 0.9300 ?
  C27 O27 . 1.460(8) ?
  C27 H27A . 0.9600 ?
  C27 H27B . 0.9600 ?
  C27 H27C . 0.9600 ?
  C28 O28 . 1.198(7) ?
  C28 O6 . 1.377(6) ?
  C29 H29A . 0.9600 ?
  C29 H29B . 0.9600 ?
  C29 H29C . 0.9600 ?
  C30 H30A . 0.9600 ?
  C30 H30B . 0.9600 ?
  C30 H30C . 0.9600 ?
  C18 H31A . 0.9600 ?
  C18 H31B . 0.9600 ?
  C18 H31C . 0.9600 ?
_cod_database_code 2014643