#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011510.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_2011510
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1356
_journal_page_last  1358
_publ_section_title
;
4-Ethynyl-4-hydroxycyclohexan-1-one and
4-ethynyl-4-hydroxy-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-one
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Bilton, Clair'
  'Howard, Judith A. K.'
  'Madhavi, N. N. Laxmi'
  'Desiraju, Gautam R.'
  'Allen, Frank H.'
_chemical_formula_sum  'C8 H10 O2'
_chemical_formula_weight  138.16
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.5500(10)
_cell_length_b  16.931(3)
_cell_length_c  6.4930(10)
_cell_angle_alpha  90.00
_cell_angle_beta  95.42(3)
_cell_angle_gamma  90.00
_cell_volume  716.9(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.280
_diffrn_ambient_temperature  150
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  .4972(2)  .38506(9)  -.5079(2)  .0274(4) Uani d . 1 . . O
  O2  .2961(2)  .45098(9)  .1289(2)  .0216(4) Uani d . 1 . . O
  HA  .360(5)  .4335(18)  .237(5)  .059(10) Uiso d . 1 . . H
  C1  .0925(3)  .41199(14)  -.1794(3)  .0215(5) Uani d . 1 . . C
  H1A  -.013(3)  .4514(13)  -.157(3)  .026(6) Uiso d . 1 . . H
  H1B  .021(3)  .3653(13)  -.246(3)  .024(6) Uiso d . 1 . . H
  C2  .2469(3)  .44804(14)  -.3163(3)  .0228(5) Uani d . 1 . . C
  H2A  .184(4)  .4621(15)  -.460(4)  .045(7) Uiso d . 1 . . H
  H2B  .304(4)  .4972(15)  -.251(4)  .033(7) Uiso d . 1 . . H
  C3  .4263(3)  .39445(12)  -.3407(3)  .0191(5) Uani d . 1 . . C
  C4  .5206(3)  .35429(14)  -.1475(3)  .0208(5) Uani d . 1 . . C
  H4A  .617(4)  .3136(14)  -.187(3)  .029(6) Uiso d . 1 . . H
  H4B  .598(3)  .3968(13)  -.075(3)  .025(6) Uiso d . 1 . . H
  C5  .3612(3)  .32087(13)  -.0117(3)  .0199(5) Uani d . 1 . . C
  H5A  .433(4)  .3040(14)  .127(4)  .033(6) Uiso d . 1 . . H
  H5B  .289(3)  .2733(13)  -.077(3)  .020(6) Uiso d . 1 . . H
  C6  .1996(3)  .38333(12)  .0280(3)  .0183(5) Uani d . 1 . . C
  C7  .0450(3)  .35136(13)  .1602(3)  .0228(5) Uani d . 1 . . C
  C8  -.0786(4)  .33061(15)  .2714(4)  .0307(6) Uani d . 1 . . C
  H8  -.178(4)  .3135(17)  .364(4)  .056(8) Uiso d . 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  .0269(8)  .0399(10)  .0158(8)  .0013(7)  .0050(6)  -.0005(7)
  O2  .0262(8)  .0234(8)  .0149(8)  -.0020(6)  .0006(6)  -.0030(6)
  C1  .0207(11)  .0266(12)  .0169(10)  .0034(9)  .0005(9)  -.0008(9)
  C2  .0265(12)  .0276(13)  .0143(10)  .0037(10)  .0025(9)  .0033(9)
  C3  .0211(10)  .0204(11)  .0161(11)  -.0041(8)  .0040(8)  -.0023(8)
  C4  .0210(11)  .0254(12)  .0160(10)  .0041(9)  .0010(9)  .0008(9)
  C5  .0250(11)  .0191(11)  .0153(10)  .0009(9)  .0009(9)  .0014(9)
  C6  .0202(10)  .0200(11)  .0147(10)  -.0013(8)  .0025(8)  -.0008(8)
  C7  .0239(11)  .0275(12)  .0167(10)  .0003(9)  .0004(9)  -.0004(9)
  C8  .0285(13)  .0405(14)  .0234(11)  -.0053(11)  .0039(10)  .0012(11)
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 C3 . 1.231(2) yes
  O2 C6 . 1.436(2) no
  O2 HA .  .84(3) yes
  C1 C2 . 1.535(3) no
  C1 C6 . 1.537(3) no
  C1 H1A .  .98(2) no
  C1 H1B . 1.00(2) no
  C2 C3 . 1.505(3) no
  C2 H2A . 1.01(3) no
  C2 H2B .  .99(2) no
  C3 C4 . 1.507(3) no
  C4 C5 . 1.537(3) no
  C4 H4A .  .99(2) no
  C4 H4B .  .98(2) no
  C5 C6 . 1.535(3) no
  C5 H5A . 1.02(2) no
  C5 H5B . 1.01(2) no
  C6 C7 . 1.490(3) yes
  C7 C8 . 1.188(3) yes
  C8 H8 .  .97(3) yes