#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007473.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_2007473
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_publ_section_title
;
 Cedranediol: a New Auxiliary for Asymmetric Homologation
;
loop_
_publ_author_name
  'Yi-Lin Song'
  'Yu-Bo Fan'
  'Quan-Rui Wang'
  'Zong-Biao Ding'
  'Feng-Gang Tao'
  'Ming-Qin Chen'
  'Jie Sun'
_chemical_formula_moiety  'C15 H26 O2'
_chemical_formula_sum  'C15 H26 O2'
_chemical_formula_iupac  'C15 H26 O2'
_chemical_formula_weight  238.369
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P 31'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -y,  +x-y,1/3+z'
  '  -x+y,  -x,2/3+z'
_cell_length_a  14.225(2)
_cell_length_b  14.225(2)
_cell_length_c  5.900(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  1033.9(6)
_cell_formula_units_Z  3.00
_cell_measurement_temperature  293.0
_exptl_crystal_density_diffrn  1.1485
_refine_ls_R_factor_obs  .0400
_refine_ls_wR_factor_obs  .0430
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_calc_attached_atom
  O1  .4585(2)  .6061(2)  .5217  .0562 Uij ? ?
  O2  .3975(2)  .6477(2)  .0921  .0534 Uij ? ?
  C1  .6930(2)  .7385(2)  .1922(5)  .0381 Uij ? ?
  C2  .8012(2)  .8478(3)  .1720(6)  .0562 Uij ? ?
  C3  .8576(3)  .8301(3)  -.0324(6)  .0690 Uij ? ?
  C4  .8271(2)  .7119(3)  -.0139(6)  .0625 Uij ? ?
  C5  .7052(2)  .6553(2)  .0419(5)  .0410 Uij ? ?
  C6  .6485(2)  .5451(2)  .1716(5)  .0459 Uij ? ?
  C7  .5882(2)  .5681(2)  .3697(5)  .0414 Uij ? ?
  C8  .4787(2)  .5618(2)  .3196(5)  .0428 Uij ? ?
  C9  .4905(2)  .6340(2)  .1161(5)  .0375 Uij ? ?
  C10  .5928(2)  .7450(2)  .1219(5)  .0403 Uij ? ?
  C11  .6704(2)  .6855(2)  .4260(5)  .0417 Uij ? ?
  C12  .7929(3)  .9501(3)  .1603(8)  .0854 Uij ? ?
  C13  .7298(3)  .5170(3)  .2834(6)  .0702 Uij ? ?
  C14  .5797(3)  .4512(3)  .0115(6)  .0622 Uij ? ?
  C15  .3835(3)  .4470(3)  .2907(7)  .0664 Uij ? ?
  H1  .8423  .8508  .3139  .0576 Uij ? ?
  H2  .8246  .8429  -.1755  .0800 Uij ? ?
  H3  .9318  .8800  -.0202  .0719 Uij ? ?
  H4  .8651  .7074  .1132  .0616 Uij ? ?
  H5  .8333  .6825  -.1523  .0633 Uij ? ?
  H6  .6698  .6444  -.1029  .0322 Uij ? ?
  H7  .5759  .5216  .4947  .0402 Uij ? ?
  H8  .4932  .6023  -.0167  .0330 Uij ? ?
  H9  .5819  .7867  .2274  .0462 Uij ? ?
  H10  .6008  .7769  -.0375  .0425 Uij ? ?
  H11  .6477  .7213  .5416  .0378 Uij ? ?
  H12  .7350  .6924  .4811  .0390 Uij ? ?
  H13  .7479  .9554  .2843  .0861 Uij ? ?
  H14  .7632  .9494  .0074  .1265 Uij ? ?
  H15  .8621 1.0119  .1701  .1138 Uij ? ?
  H16  .7809  .5700  .3969  .0700 Uij ? ?
  H17  .7823  .5155  .1541  .0876 Uij ? ?
  H18  .6863  .4401  .3696  .0960 Uij ? ?
  H19  .6224  .4446  -.1030  .0662 Uij ? ?
  H20  .5382  .3817  .1017  .0804 Uij ? ?
  H21  .5329  .4631  -.0728  .0335 Uij ? ?
  H22  .3903  .4132  .1525  .0794 Uij ? ?
  H23  .3789  .4090  .4096  .0756 Uij ? ?
  H24  .3185  .4530  .2806  .0865 Uij ? ?
  H25  .3959  .5866  .5228  .0752 Uij ? ?
  H26  .3945  .6792  .2085  .0517 Uij ? ?
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  .0520(10)
  .080(2)  .0430(10)
  .0380(10)
  .0075(9)  -.0044(9)
  O2  .0430(10)
  .0770(10)
  .0540(10)
  .0400(10)
  -.0129(9)  -.0230(10)
  C1  .0370(10)
  .0420(10)
  .0330(10)
  .0190(10)
  -.0045(10)  -.0010(10)
  C2  .042(2)  .057(2)  .052(2)  .0110(10)
  -.0040(10)
  -.0040(10)
  C3  .041(2)  .078(2)  .064(2)  .012(2)  .0090(10)
  .002(2)
  C4  .046(2)  .090(3)  .055(2)  .036(2)  .0080(10)
  -.002(2)
  C5  .0420(10)
  .058(2)  .0300(10)
  .0300(10)
  .0000(10)
  .0000(10)
  C6  .057(2)  .054(2)  .0400(10)
  .0390(10)
  .0030(10)
  .0020(10)
  C7  .052(2)  .0470(10)
  .0300(10)
  .0290(10)
  .0040(10)
  .0080(10)
  C8  .0400(10)
  .0460(10)
  .0410(10)
  .0210(10)
  .0060(10)
  -.0010(10)
  C9  .0340(10)
  .0490(10)
  .0370(10)
  .0260(10)
  -.0052(10)  -.0090(10)
  C10  .0470(10)
  .0420(10)
  .0390(10)
  .0270(10)
  -.0050(10)
  -.0010(10)
  C11  .0410(10)
  .060(2)  .0310(10)
  .0300(10)
  -.0054(10)  -.0030(10)
  C12  .075(3)  .041(2)  .107(3)  .004(2)  .011(2)  .002(2)
  C13  .088(2)  .094(3)  .065(2)  .073(2)  .003(2)  .010(2)
  C14  .085(2)  .056(2)  .056(2)  .043(2)  .007(2)  -.0040(10)
  C15  .051(2)  .056(2)  .074(2)  .013(2)  .009(2)  .000(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C8 ? ? 1.443(3) ?
  O2 C9 ? ? 1.438(3) ?
  C1 C2 ? ? 1.552(4) ?
  C1 C5 ? ? 1.557(4) ?
  C1 C10 ? ? 1.531(4) ?
  C1 C11 ? ? 1.528(4) ?
  C2 C3 ? ? 1.537(5) ?
  C2 C12 ? ? 1.519(7) ?
  C3 C4 ? ? 1.516(6) ?
  C4 C5 ? ? 1.539(4) ?
  C5 C6 ? ? 1.559(4) ?
  C6 C7 ? ? 1.578(4) ?
  C6 C13 ? ? 1.547(5) ?
  C6 C14 ? ? 1.525(5) ?
  C7 C8 ? ? 1.544(4) ?
  C7 C11 ? ? 1.521(4) ?
  C8 C9 ? ? 1.534(4) ?
  C8 C15 ? ? 1.522(5) ?
  C9 C10 ? ? 1.522(4) ?