#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012753.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_2012753
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o336
_journal_page_last  o338
_publ_section_title
;
2-[(3-Furyl)(hydroxy)methyl]-2,3-dimethylcyclohexanone
;
loop_
_publ_author_name
  'Esther Garc\'ia G.'
  'Mendoza G., Virgilio'
  'Guzm\'an-B., Jos\'e Agust\'in'
  'Graniel, Luis Angel Maldonado'
  'Hern\'andez-Ortega, Sim\'on'
_chemical_name_common  FV-LAMAL
_chemical_formula_moiety  'C13 H18 O3'
_chemical_formula_sum  'C13 H18 O3'
_chemical_formula_iupac  'C13 H18 O3'
_chemical_formula_weight  222.27
_chemical_melting_point  .36E-305
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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  7.962(3)
_cell_length_b  8.249(4)
_cell_length_c  18.931(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1243.3(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.187
_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
  O1 -0.0547(2) 0.7757(3) 0.10759(12) 0.0733(7) Uani d . 1 . . O
  O2 0.2303(3) 0.6215(3) 0.00156(11) 0.0610(6) Uani d . 1 . . O
  H2 0.287(4) 0.644(3) -0.0319(15) 0.061(11) Uiso d . 1 . . H
  C1 0.0978(4) 0.7891(3) 0.11498(16) 0.0543(7) Uani d . 1 . . C
  C2 0.2099(3) 0.6414(3) 0.12763(14) 0.0496(7) Uani d . 1 . . C
  C3 0.3079(4) 0.6697(4) 0.19776(16) 0.0627(8) Uani d . 1 . . C
  H3 0.3942 0.5852 0.2008 0.075 Uiso calc R 1 . . H
  C4 0.3997(4) 0.8345(4) 0.1983(2) 0.0823(11) Uani d . 1 . . C
  H4A 0.4549 0.8490 0.2435 0.099 Uiso calc R 1 . . H
  H4B 0.4855 0.8345 0.1619 0.099 Uiso calc R 1 . . H
  C5 0.2803(5) 0.9755(4) 0.1856(2) 0.0874(12) Uani d . 1 . . C
  H5A 0.3439 1.0756 0.1829 0.105 Uiso calc R 1 . . H
  H5B 0.2028 0.9841 0.2250 0.105 Uiso calc R 1 . . H
  C6 0.1809(4) 0.9516(3) 0.1167(2) 0.0716(10) Uani d . 1 . . C
  H6A 0.0963 1.0357 0.1127 0.086 Uiso calc R 1 . . H
  H6B 0.2564 0.9616 0.0767 0.086 Uiso calc R 1 . . H
  C7 0.3326(3) 0.6299(3) 0.06395(15) 0.0511(7) Uani d . 1 . . C
  H7 0.3971 0.7309 0.0620 0.061 Uiso calc R 1 . . H
  C8 0.1032(3) 0.4871(3) 0.13147(19) 0.0644(9) Uani d . 1 . . C
  H8A 0.0682 0.4568 0.0848 0.077 Uiso calc R 1 . . H
  H8B 0.0060 0.5068 0.1603 0.077 Uiso calc R 1 . . H
  H8C 0.1684 0.4010 0.1518 0.077 Uiso calc R 1 . . H
  C9 0.1950(4) 0.6520(4) 0.26324(16) 0.0965(12) Uani d . 1 . . C
  H9A 0.2521 0.6949 0.3038 0.116 Uiso calc R 1 . . H
  H9B 0.1701 0.5395 0.2709 0.116 Uiso calc R 1 . . H
  H9C 0.0923 0.7107 0.2559 0.116 Uiso calc R 1 . . H
  O10 0.6957(2) 0.3527(3) 0.07977(12) 0.0755(7) Uani d . 1 . . O
  C11 0.6202(3) 0.5009(4) 0.08266(17) 0.0624(8) Uani d . 1 . . C
  H11 0.6759 0.5968 0.0936 0.075 Uiso calc R 1 . . H
  C12 0.4551(3) 0.4917(3) 0.06766(15) 0.0504(7) Uani d . 1 . . C
  C13 0.4257(4) 0.3236(3) 0.05373(18) 0.0645(8) Uani d . 1 . . C
  H13 0.3237 0.2765 0.0414 0.077 Uiso calc R 1 . . H
  C14 0.5724(4) 0.2472(4) 0.06168(18) 0.0691(9) Uani d . 1 . . C
  H14 0.5878 0.1364 0.0556 0.083 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 0.0525(12) 0.0876(15) 0.0797(15) 0.0032(11) -0.0070(12) 0.0100(12)
  O2 0.0610(14) 0.0709(14) 0.0509(12) -0.0047(11) -0.0005(13) 0.0113(11)
  C1 0.0532(17) 0.0607(19) 0.0491(18) 0.0001(14) -0.0011(16) 0.0009(14)
  C2 0.0513(16) 0.0477(16) 0.0496(16) -0.0043(13) -0.0005(15) 0.0009(13)
  C3 0.066(2) 0.0674(19) 0.0550(18) 0.0067(16) -0.0111(17) -0.0015(16)
  C4 0.079(2) 0.085(2) 0.084(2) -0.006(2) -0.021(2) -0.025(2)
  C5 0.096(3) 0.061(2) 0.105(3) -0.009(2) 0.001(3) -0.020(2)
  C6 0.075(2) 0.0487(19) 0.091(3) 0.0036(15) -0.002(2) 0.0025(17)
  C7 0.0528(16) 0.0461(15) 0.0543(17) -0.0121(13) -0.0063(15) 0.0041(15)
  C8 0.0647(19) 0.0604(18) 0.068(2) -0.0102(16) 0.0073(17) 0.0102(17)
  C9 0.127(3) 0.110(3) 0.053(2) -0.005(3) -0.006(2) -0.002(2)
  O10 0.0615(13) 0.0736(15) 0.0915(17) 0.0112(12) 0.0043(13) 0.0010(13)
  C11 0.0557(17) 0.0525(17) 0.079(2) -0.0034(16) 0.0073(17) 0.0020(17)
  C12 0.0513(16) 0.0490(15) 0.0508(16) -0.0049(15) 0.0024(16) -0.0032(15)
  C13 0.0597(19) 0.0564(17) 0.077(2) -0.0062(15) -0.0081(18) -0.0052(17)
  C14 0.083(2) 0.0523(16) 0.072(2) 0.0048(19) 0.007(2) -0.0026(17)
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 . 1.227(3) yes
  O2 C7 . 1.436(3) yes
  O2 H2 . 0.80(3) ?
  C1 C6 . 1.496(4) ?
  C1 C2 . 1.529(4) yes
  C2 C8 . 1.532(3) yes
  C2 C7 . 1.554(4) yes
  C2 C3 . 1.558(4) yes
  C3 C9 . 1.538(4) ?
  C3 C4 . 1.544(4) ?
  C3 H3 . 0.9800 ?
  C4 C5 . 1.521(4) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C6 . 1.538(5) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C12 . 1.502(4) ?
  C7 H7 . 0.9800 ?
  C8 H8A . 0.9600 ?
  C8 H8B . 0.9600 ?
  C8 H8C . 0.9600 ?
  C9 H9A . 0.9600 ?
  C9 H9B . 0.9600 ?
  C9 H9C . 0.9600 ?
  O10 C14 . 1.356(3) yes
  O10 C11 . 1.364(3) yes
  C11 C12 . 1.347(3) yes
  C11 H11 . 0.9300 ?
  C12 C13 . 1.430(4) yes
  C13 C14 . 1.335(4) yes
  C13 H13 . 0.9300 ?
  C14 H14 . 0.9300 ?
_cod_database_code 2012753