#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200867.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_2200867
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o154
_journal_page_last  o155
_publ_section_title
;
A taxane diterpenoid from the heartwood of Taxus wallichiana
;
loop_
_publ_author_name
  'Chattopadhyay, Sunil K.'
  'Sharon, Ashoke'
  'Yadav, Umesh'
  'Srivastava, Sachin'
  'Mehta, Vijay K.'
  'Maulik, Prakas R.'
_chemical_name_common  'Pentaacetoxy taxadiene'
_chemical_formula_moiety  'C30 H42 O10, 0.29H2O'
_chemical_formula_sum  'C30 H42.58 O10.29'
_chemical_formula_weight  567.86
_chemical_melting_point  '203-204'
_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  11.252(2)
_cell_length_b  16.003(3)
_cell_length_c  16.801(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3025.3(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.247
_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  .6832(6)  .3795(5)  .0249(4)  .067(2) Uani d . 1 . . C
  H1  .6541  .3418  -.0168  .080 Uiso calc R 1 . . H
  C2  .7163(7)  .4629(5)  -.0168(5)  .068(2) Uani d . 1 . . C
  H2A  .6514  .4779  -.0520  .082 Uiso calc R 1 . . H
  H2B  .7855  .4528  -.0499  .082 Uiso calc R 1 . . H
  C3  .7435(5)  .5399(4)  .0372(4)  .0496(17) Uani d . 1 . . C
  H3  .7250  .5222  .0916  .060 Uiso calc R 1 . . H
  C4  .6648(6)  .6150(4)  .0210(5)  .0601(19) Uani d . 1 . . C
  C5  .6788(6)  .6859(5)  .0797(5)  .068(2) Uani d . 1 . . C
  H5  .6297  .7338  .0644  .081 Uiso calc R 1 . . H
  C6  .8076(6)  .7101(4)  .0842(5)  .064(2) Uani d . 1 . . C
  H6A  .8176  .7523  .1251  .076 Uiso calc R 1 . . H
  H6B  .8314  .7345  .0338  .076 Uiso calc R 1 . . H
  C7  .8872(5)  .6369(4)  .1026(4)  .0583(19) Uani d . 1 . . C
  H7  .8657  .6139  .1547  .070 Uiso calc R 1 . . H
  C8  .8791(5)  .5657(4)  .0381(4)  .0524(17) Uani d . 1 . . C
  C9  .9619(5)  .4912(4)  .0561(4)  .0501(16) Uani d . 1 . . C
  H9  .9562  .4530  .0106  .060 Uiso calc R 1 . . H
  C10  .9443(5)  .4376(5)  .1323(4)  .0558(18) Uani d . 1 . . C
  H10  .9533  .4723  .1800  .067 Uiso calc R 1 . . H
  C11  .8249(6)  .3945(4)  .1328(4)  .0512(16) Uani d . 1 . . C
  C12  .7422(6)  .4151(4)  .1860(4)  .0520(17) Uani d . 1 . . C
  C13  .6167(6)  .3899(5)  .1724(5)  .064(2) Uani d . 1 . . C
  H13  .6064  .3331  .1932  .077 Uiso calc R 1 . . H
  C14  .5816(6)  .3893(5)  .0849(4)  .073(2) Uani d . 1 . . C
  H14A  .5404  .4412  .0733  .088 Uiso calc R 1 . . H
  H14B  .5255  .3441  .0765  .088 Uiso calc R 1 . . H
  C15  .7905(6)  .3348(4)  .0649(5)  .0624(19) Uani d . 1 . . C
  C16  .7541(8)  .2480(5)  .1003(6)  .096(3) Uani d . 1 . . C
  H16A  .8242  .2180  .1159  .144 Uiso calc R 1 . . H
  H16B  .7118  .2165  .0608  .144 Uiso calc R 1 . . H
  H16C  .7041  .2564  .1458  .144 Uiso calc R 1 . . H
  C17  .8830(7)  .3087(5)  .0011(5)  .078(2) Uani d . 1 . . C
  H17A  .9034  .3563  -.0309  .118 Uiso calc R 1 . . H
  H17B  .8498  .2659  -.0322  .118 Uiso calc R 1 . . H
  H17C  .9530  .2877  .0269  .118 Uiso calc R 1 . . H
  C18  .7658(6)  .4696(5)  .2578(4)  .0619(19) Uani d . 1 . . C
  H18A  .8487  .4674  .2710  .093 Uiso calc R 1 . . H
  H18B  .7197  .4499  .3020  .093 Uiso calc R 1 . . H
  H18C  .7439  .5263  .2459  .093 Uiso calc R 1 . . H
  C19  .9181(7)  .6005(5)  -.0443(4)  .067(2) Uani d . 1 . . C
  H19A  .9946  .6266  -.0394  .101 Uiso calc R 1 . . H
  H19B  .8611  .6409  -.0623  .101 Uiso calc R 1 . . H
  H19C  .9228  .5555  -.0819  .101 Uiso calc R 1 . . H
  C20  .5883(7)  .6231(6)  -.0380(5)  .084(2) Uani d . 1 . . C
  H20A  .5440  .6718  -.0430  .100 Uiso calc R 1 . . H
  H20B  .5787  .5800  -.0746  .100 Uiso calc R 1 . . H
  C21  .5408(8)  .6730(6)  .1877(8)  .097(3) Uani d . 1 . . C
  C22  .5324(8)  .6541(6)  .2729(6)  .099(3) Uani d . 1 . . C
  H22A  .5767  .6948  .3026  .148 Uiso calc R 1 . . H
  H22B  .5644  .5995  .2828  .148 Uiso calc R 1 . . H
  H22C  .4506  .6556  .2891  .148 Uiso calc R 1 . . H
  C23 1.0689(7)  .6607(6)  .1738(6)  .076(2) Uani d . 1 . . C
  C24 1.1847(7)  .7060(7)  .1707(6)  .107(3) Uani d . 1 . . C
  H24A 1.1727  .7634  .1854  .160 Uiso calc R 1 . . H
  H24B 1.2162  .7033  .1177  .160 Uiso calc R 1 . . H
  H24C 1.2396  .6804  .2070  .160 Uiso calc R 1 . . H
  C25 1.1603(7)  .4885(7)  .0053(6)  .085(3) Uani d . 1 . . C
  C26 1.2824(7)  .5207(9)  .0197(7)  .137(5) Uani d . 1 . . C
  H26A 1.3049  .5097  .0738  .206 Uiso calc R 1 . . H
  H26B 1.2841  .5799  .0102  .206 Uiso calc R 1 . . H
  H26C 1.3371  .4934  -.0156  .206 Uiso calc R 1 . . H
  C27 1.0674(7)  .3374(5)  .1974(5)  .0628(19) Uani d . 1 . . C
  C28 1.1505(7)  .2648(5)  .1796(5)  .082(2) Uani d . 1 . . C
  H28A 1.2207  .2696  .2117  .122 Uiso calc R 1 . . H
  H28B 1.1721  .2658  .1243  .122 Uiso calc R 1 . . H
  H28C 1.1110  .2131  .1915  .122 Uiso calc R 1 . . H
  C29  .4280(8)  .4125(6)  .2351(7)  .096(3) Uani d D 1 . . C
  C30  .3460(7)  .4746(6)  .2701(7)  .116(4) Uani d . 1 A . C
  H30A  .2686  .4502  .2759  .173 Uiso calc R 1 . . H
  H30B  .3411  .5224  .2357  .173 Uiso calc R 1 . . H
  H30C  .3752  .4915  .3213  .173 Uiso calc R 1 . . H
  O1  .6492(4)  .6576(3)  .1603(3)  .0675(14) Uani d . 1 . . O
  O2  .4645(6)  .7015(7)  .1464(6)  .179(4) Uani d . 1 . . O
  O3 1.0070(4)  .6698(3)  .1063(3)  .0650(14) Uani d . 1 . . O
  O4 1.0346(5)  .6206(4)  .2294(4)  .0944(19) Uani d . 1 . . O
  O5 1.0839(4)  .5191(3)  .0598(3)  .0597(13) Uani d . 1 . . O
  O6 1.1319(6)  .4431(4)  -.0478(4)  .101(2) Uani d . 1 . . O
  O7 1.0397(4)  .3754(3)  .1283(3)  .0589(12) Uani d . 1 . . O
  O8 1.0288(6)  .3552(4)  .2602(3)  .0915(19) Uani d . 1 . . O
  O9  .5353(4)  .4449(3)  .2150(3)  .0674(14) Uani d . 1 A . O
  O10A  .422(3)  .3398(9)  .253(2)  .150(14) Uani d PD  .40 A 1 O
  O10B  .3958(18)  .3489(10)  .2017(11)  .120(7) Uani d PD  .60 A 2 O
  O11  .429(3)  .448(2)  -.125(2)  .195(14) Uiso d P  .29 . . 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  .059(4)  .073(5)  .068(5)  .004(4)  -.005(4)  -.015(4)
  C2  .054(4)  .081(6)  .070(5)  -.002(4)  -.018(4)  -.006(5)
  C3  .036(3)  .060(4)  .053(4)  .003(3)  -.004(3)  .006(3)
  C4  .041(4)  .062(4)  .078(5)  .004(4)  -.001(4)  .008(4)
  C5  .048(4)  .062(5)  .093(6)  .010(4)  -.006(4)  .005(5)
  C6  .052(4)  .062(5)  .077(5)  .002(4)  -.002(4)  .012(4)
  C7  .033(3)  .073(5)  .069(5)  -.009(3)  -.003(3)  .006(4)
  C8  .041(3)  .063(4)  .053(4)  .007(3)  .001(3)  .005(4)
  C9  .041(3)  .056(4)  .053(4)  .008(3)  -.003(3)  .000(3)
  C10  .041(3)  .075(5)  .051(4)  .009(4)  .001(3)  -.009(4)
  C11  .047(4)  .055(4)  .052(4)  -.006(3)  -.002(3)  .003(4)
  C12  .043(3)  .059(4)  .054(4)  -.001(3)  .007(3)  .014(4)
  C13  .052(4)  .058(5)  .083(5)  .000(4)  .004(4)  .005(4)
  C14  .048(4)  .078(5)  .093(6)  -.001(4)  .002(4)  -.010(5)
  C15  .054(4)  .059(4)  .075(5)  .006(4)  -.005(4)  -.009(4)
  C16  .098(7)  .056(5)  .133(8)  -.002(5)  .006(7)  -.011(5)
  C17  .083(6)  .075(5)  .077(5)  .011(5)  .004(5)  -.022(5)
  C18  .051(4)  .085(5)  .050(4)  .001(4)  .007(4)  -.002(4)
  C19  .059(4)  .084(5)  .059(4)  -.001(4)  .005(4)  .022(4)
  C20  .058(4)  .094(6)  .098(6)  .012(5)  -.013(5)  .005(5)
  C21  .052(5)  .085(6)  .156(10)  .019(5)  .019(6)  .004(7)
  C22  .092(7)  .081(6)  .124(8)  -.005(5)  .052(6)  -.008(6)
  C23  .052(5)  .098(7)  .076(6)  -.007(5)  -.007(5)  -.014(5)
  C24  .053(5)  .142(9)  .126(8)  -.023(6)  -.022(5)  .002(7)
  C25  .051(5)  .109(8)  .094(7)  .019(5)  .023(5)  .027(6)
  C26  .046(5)  .219(14)  .147(10)  .005(7)  .021(6)  -.008(10)
  C27  .055(4)  .068(5)  .065(5)  -.002(4)  -.002(4)  .010(4)
  C28  .078(5)  .072(5)  .095(6)  .027(5)  .008(5)  .009(5)
  C29  .045(5)  .099(7)  .144(9)  -.014(5)  .020(6)  -.024(8)
  C30  .055(5)  .127(8)  .165(10)  -.014(5)  .040(6)  -.059(8)
  O1  .053(3)  .066(3)  .083(4)  .007(3)  .014(3)  .000(3)
  O2  .061(4)  .275(12)  .202(9)  .051(6)  .033(5)  .062(9)
  O3  .044(3)  .079(3)  .072(3)  -.010(3)  -.003(3)  .005(3)
  O4  .073(4)  .128(5)  .082(4)  -.013(4)  -.014(3)  .008(4)
  O5  .033(2)  .078(3)  .068(3)  .004(2)  .006(2)  .011(3)
  O6  .098(5)  .113(5)  .092(5)  .022(4)  .038(4)  -.005(4)
  O7  .053(3)  .067(3)  .057(3)  .006(3)  .001(2)  .002(3)
  O8  .098(5)  .116(5)  .060(3)  .039(4)  .003(3)  .010(3)
  O9  .049(3)  .067(3)  .087(3)  -.004(3)  .008(3)  -.007(3)
  O10A  .12(2)  .051(12)  .28(4)  .010(12)  .10(3)  .025(16)
  O10B  .060(8)  .103(12)  .197(18)  -.038(8)  .033(11)  -.016(10)
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 C14 . 1.532(10) ?
  C1 C15 . 1.555(10) ?
  C1 C2 . 1.554(10) ?
  C1 H1 .  .98 ?
  C2 C3 . 1.560(9) ?
  C2 H2A .  .97 ?
  C2 H2B .  .97 ?
  C3 C4 . 1.517(9) ?
  C3 C8 . 1.580(8) ?
  C3 H3 .  .98 ?
  C4 C20 . 1.320(10) ?
  C4 C5 . 1.511(10) ?
  C5 O1 . 1.467(9) ?
  C5 C6 . 1.501(10) ?
  C5 H5 .  .98 ?
  C6 C7 . 1.506(9) ?
  C6 H6A .  .97 ?
  C6 H6B .  .97 ?
  C7 O3 . 1.449(7) ?
  C7 C8 . 1.575(9) ?
  C7 H7 .  .98 ?
  C8 C9 . 1.543(9) ?
  C8 C19 . 1.555(9) ?
  C9 O5 . 1.446(7) ?
  C9 C10 . 1.554(9) ?
  C9 H9 .  .98 ?
  C10 O7 . 1.465(7) ?
  C10 C11 . 1.510(9) ?
  C10 H10 .  .98 ?
  C11 C12 . 1.331(9) ?
  C11 C15 . 1.538(9) ?
  C12 C13 . 1.486(9) ?
  C12 C18 . 1.513(9) ?
  C13 O9 . 1.459(8) ?
  C13 C14 . 1.522(10) ?
  C13 H13 .  .98 ?
  C14 H14A .  .97 ?
  C14 H14B .  .97 ?
  C15 C17 . 1.551(10) ?
  C15 C16 . 1.565(11) ?
  C16 H16A .  .96 ?
  C16 H16B .  .96 ?
  C16 H16C .  .96 ?
  C17 H17A .  .96 ?
  C17 H17B .  .96 ?
  C17 H17C .  .96 ?
  C18 H18A .  .96 ?
  C18 H18B .  .96 ?
  C18 H18C .  .96 ?
  C19 H19A .  .96 ?
  C19 H19B .  .96 ?
  C19 H19C .  .96 ?
  C20 H20A .  .93 ?
  C20 H20B .  .93 ?
  C21 O2 . 1.194(12) ?
  C21 O1 . 1.327(10) ?
  C21 C22 . 1.467(13) ?
  C22 H22A .  .96 ?
  C22 H22B .  .96 ?
  C22 H22C .  .96 ?
  C23 O4 . 1.199(10) ?
  C23 O3 . 1.338(9) ?
  C23 C24 . 1.492(11) ?
  C24 H24A .  .96 ?
  C24 H24B .  .96 ?
  C24 H24C .  .96 ?
  C25 O6 . 1.195(11) ?
  C25 O5 . 1.349(10) ?
  C25 C26 . 1.487(12) ?
  C26 H26A .  .96 ?
  C26 H26B .  .96 ?
  C26 H26C .  .96 ?
  C27 O8 . 1.176(8) ?
  C27 O7 . 1.348(8) ?
  C27 C28 . 1.521(10) ?
  C28 H28A .  .96 ?
  C28 H28B .  .96 ?
  C28 H28C .  .96 ?
  C29 O10A . 1.206(10) ?
  C29 O10B . 1.218(9) ?
  C29 O9 . 1.357(9) ?
  C29 C30 . 1.477(11) ?
  C30 H30A .  .96 ?
  C30 H30B .  .96 ?
  C30 H30C .  .96 ?