#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007120.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_2007120
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_publ_section_title
;
O-Methyldehydronorcacalol
;
loop_
_publ_author_name
  'Parvez, Masood'
  'Kulanthaivel, Palaniappan'
  'Benn, Michael H.'
_chemical_name_common  'O-methyldehydronorcacalol'
_chemical_formula_moiety  'C15 H18 O3'
_chemical_formula_sum  'C15 H18 O3'
_chemical_formula_structural  'C15 H18 O3'
_chemical_formula_analytical  'C15 H18 O3'
_chemical_formula_weight  246.29
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 43'
_symmetry_space_group_name_Hall  'P 43'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y, x, z+3/4'
  'y, -x, z+1/4'
_cell_length_a  9.5229(11)
_cell_length_b  9.5229(11)
_cell_length_c  14.736(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1336.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  170.0(10)
_exptl_crystal_density_diffrn  1.224
_diffrn_ambient_temperature  170.0(10)
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  -.5321(2)  -.1649(2)  -.57675(15)  .0442(6) Uani d . 1 . . O
  O2  -.5673(2)  .0683(2)  -.68300(14)  .0442(6) Uani d . 1 . . O
  O3  -.1992(2)  -.2455(2)  -.44735(17)  .0506(6) Uani d . 1 . . O
  C1  -.3884(4)  .3083(3)  -.6651(2)  .0504(9) Uani d . 1 . . C
  C2  -.3223(4)  .4272(4)  -.6454(3)  .0621(11) Uani d . 1 . . C
  C3  -.2323(4)  .4396(3)  -.5631(3)  .0582(10) Uani d . 1 . . C
  C4  -.1639(3)  .3009(3)  -.5372(2)  .0454(8) Uani d . 1 . . C
  C5  -.26585(17)  .17663(15)  -.54221(11)  .0334(7) Uani d G 1 . . C
  C6  -.24864(16)  .05711(17)  -.48921(11)  .0329(7) Uani d G 1 . . C
  C7  -.33870(18)  -.05652(15)  -.50007(13)  .0300(6) Uani d G 1 . . C
  C8  -.44598(16)  -.05063(15)  -.56392(15)  .0309(7) Uani d G 1 . . C
  C9  -.46319(16)  .06888(18)  -.61692(13)  .0322(6) Uani d G 1 . . C
  C10  -.37313(19)  .18251(15)  -.60606(11)  .0341(7) Uani d G 1 . . C
  C11  -.0365(4)  .2692(4)  -.5974(4)  .0779(14) Uani d . 1 . . C
  C12  -.1326(4)  .0501(3)  -.4177(2)  .0533(10) Uani d . 1 . . C
  C13  -.3154(3)  -.1926(3)  -.4501(2)  .0349(7) Uani d . 1 . . C
  C14  -.4341(4)  -.2588(4)  -.4003(3)  .0649(11) Uani d . 1 . . C
  C15  -.6978(3)  .1294(4)  -.6526(3)  .0625(11) Uani d . 1 . . C
  H1  -.5907  -.1490  -.6279  .095(4) Uiso calc R 1 . . H
  H1A  -.4462  .3035  -.7175  .095(4) Uiso calc R 1 . . H
  H2  -.3325  .5058  -.6845  .095(4) Uiso calc R 1 . . H
  H3A  -.2880  .4718  -.5138  .095(4) Uiso calc R 1 . . H
  H3B  -.1612  .5075  -.5739  .095(4) Uiso calc R 1 . . H
  H4  -.1319  .3085  -.4764  .095(4) Uiso calc R 1 . . H
  H11A  -.0653  .2650  -.6591  .095(4) Uiso calc R 1 . . H
  H11B  .0032  .1816  -.5802  .095(4) Uiso calc R 1 . . H
  H11C  .0315  .3413  -.5903  .095(4) Uiso calc R 1 . . H
  H12A  -.0468  .0237  -.4457  .095(4) Uiso calc R 1 . . H
  H12B  -.1569  -.0173  -.3728  .095(4) Uiso calc R 1 . . H
  H12C  -.1221  .1396  -.3900  .095(4) Uiso calc R 1 . . H
  H14A  -.4014  -.3396  -.3691  .095(4) Uiso calc R 1 . . H
  H14B  -.5052  -.2853  -.4422  .095(4) Uiso calc R 1 . . H
  H14C  -.4716  -.1936  -.3579  .095(4) Uiso calc R 1 . . H
  H15A  -.7348  .0750  -.6041  .095(4) Uiso calc R 1 . . H
  H15B  -.7631  .1306  -.7013  .095(4) Uiso calc R 1 . . H
  H15C  -.6815  .2226  -.6323  .095(4) 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  .0460(12)  .0338(12)  .0528(14)  -.0107(10)  -.0159(11)  .0046(10)
  O2  .0409(12)  .0435(12)  .0481(14)  .0003(10)  -.0162(11)  .0018(10)
  O3  .0395(12)  .0433(12)  .0689(16)  .0115(10)  .0009(11)  .0160(12)
  C1  .056(2)  .0442(19)  .051(2)  -.0060(16)  -.0078(17)  .0131(16)
  C2  .072(2)  .0379(19)  .077(3)  -.0111(17)  -.005(2)  .0184(19)
  C3  .063(2)  .0337(18)  .078(3)  -.0143(16)  .005(2)  -.0013(18)
  C4  .0439(18)  .0358(17)  .056(2)  -.0100(15)  -.0027(16)  -.0087(16)
  C5  .0314(15)  .0278(15)  .0410(17)  -.0027(13)  .0040(14)  -.0067(13)
  C6  .0299(15)  .0347(16)  .0340(17)  .0032(12)  -.0032(13)  -.0069(13)
  C7  .0289(14)  .0289(15)  .0321(15)  .0035(12)  -.0001(13)  -.0031(12)
  C8  .0273(14)  .0289(16)  .0364(17)  -.0017(12)  .0003(12)  -.0039(13)
  C9  .0306(15)  .0327(15)  .0333(15)  .0029(12)  -.0072(13)  -.0035(13)
  C10  .0365(15)  .0307(15)  .0350(18)  .0005(12)  .0003(14)  -.0029(13)
  C11  .050(2)  .062(3)  .121(4)  -.019(2)  .026(2)  -.012(2)
  C12  .057(2)  .0443(18)  .059(2)  -.0028(16)  -.0268(18)  -.0027(17)
  C13  .0340(16)  .0356(15)  .0352(17)  .0015(13)  -.0017(14)  .0000(14)
  C14  .050(2)  .069(2)  .075(3)  .0104(18)  .016(2)  .034(2)
  C15  .0389(18)  .059(2)  .090(3)  .0107(16)  -.018(2)  -.003(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 C8 . 1.376(2) n
  O2 C9 . 1.390(2) n
  O2 C15 . 1.443(4) n
  O3 C13 . 1.217(3) n
  C1 C2 . 1.328(4) n
  C1 C10 . 1.487(3) n
  C2 C3 . 1.490(5) n
  C3 C4 . 1.522(5) n
  C4 C11 . 1.532(5) n
  C4 C5 . 1.532(3) n
  C5 C6 . 1.3900 n
  C5 C10 . 1.3900 n
  C6 C7 . 1.3900 n
  C6 C12 . 1.529(3) n
  C7 C8 . 1.3900 n
  C7 C13 . 1.507(3) n
  C8 C9 . 1.3900 n
  C9 C10 . 1.3900 n
  C13 C14 . 1.488(4) n
_cod_database_code 2007120