#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200875.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_2200875
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o86
_journal_page_last  o87
_publ_section_title
;
1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one
;
loop_
_publ_author_name
  'Parthasarathi, V.'
  'Praveen, V. N.'
  'Thamotharan, S.'
  'Vijayalakshmi, L.'
  'Bhaskar, A,'
_chemical_formula_moiety  'C15 H12 O2'
_chemical_formula_sum  'C15 H12 O2'
_chemical_formula_iupac  'C15 H12 O2'
_chemical_formula_weight  224.25
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.4663(10)
_cell_length_b  22.384(2)
_cell_length_c  12.216(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2315.2(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.287
_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  -.0431(2)  .12610(7)  .61789(12)  .0610(5) Uani d . 1 . . O
  O2  .3845(2)  .35874(7)  .59586(12)  .0666(5) Uani d . 1 . . O
  H2A  .4137  .3589  .5319  .100 Uiso calc R 1 . . H
  C10  .1188(2)  .20795(9)  .66607(15)  .0428(5) Uani d . 1 . . C
  C6  -.1178(2)  .07359(9)  .95098(16)  .0467(5) Uani d . 1 . . C
  C9  .0247(2)  .15458(9)  .69126(16)  .0468(5) Uani d . 1 . . C
  C11  .1465(3)  .25249(10)  .74367(16)  .0507(5) Uani d . 1 . . C
  H11  .1050  .2482  .8137  .061 Uiso calc R 1 . . H
  C13  .2987(2)  .30913(9)  .61535(16)  .0485(5) Uani d . 1 . . C
  C15  .1843(2)  .21562(9)  .56201(16)  .0466(5) Uani d . 1 . . C
  H15  .1666  .1869  .5085  .056 Uiso calc R 1 . . H
  C14  .2745(2)  .26497(9)  .53727(15)  .0486(5) Uani d . 1 . . C
  H14  .3193  .2688  .4681  .058 Uiso calc R 1 . . H
  C12  .2333(3)  .30244(10)  .71920(16)  .0566(6) Uani d . 1 . . C
  H12  .2486  .3318  .7720  .068 Uiso calc R 1 . . H
  C7  -.0908(2)  .09406(9)  .83833(16)  .0478(5) Uani d . 1 . . C
  H7  -.1518  .0763  .7840  .057 Uiso calc R 1 . . H
  C8  .0116(3)  .13520(10)  .80625(16)  .0512(5) Uani d . 1 . . C
  H8  .0777  .1525  .8581  .061 Uiso calc R 1 . . H
  C1  -.2448(3)  .03666(11)  .9737(2)  .0666(7) Uani d . 1 . . C
  H1  -.3089  .0236  .9167  .080 Uiso calc R 1 . . H
  C5  -.0229(3)  .09103(11) 1.03738(18)  .0611(6) Uani d . 1 . . C
  H5  .0644  .1152 1.0241  .073 Uiso calc R 1 . . H
  C4  -.0561(3)  .07298(11) 1.14339(19)  .0694(7) Uani d . 1 . . C
  H4  .0082  .0854 1.2008  .083 Uiso calc R 1 . . H
  C2  -.2777(4)  .01894(13) 1.0799(2)  .0818(9) Uani d . 1 . . C
  H2  -.3645  -.0053 1.0941  .098 Uiso calc R 1 . . H
  C3  -.1823(4)  .03712(11) 1.1638(2)  .0738(8) Uani d . 1 . . C
  H3  -.2039  .0249 1.2350  .089 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  .0782(11)  .0629(9)  .0420(8)  -.0100(9)  -.0059(8)  .0045(7)
  O2  .0833(12)  .0696(10)  .0469(8)  -.0219(9)  .0072(8)  .0022(8)
  C10  .0417(10)  .0509(11)  .0358(9)  .0072(9)  -.0010(8)  .0054(8)
  C6  .0532(12)  .0430(10)  .0439(11)  .0028(10)  .0072(10)  .0015(9)
  C9  .0465(11)  .0535(12)  .0405(10)  .0065(10)  -.0008(9)  .0058(9)
  C11  .0571(12)  .0612(12)  .0337(9)  .0035(11)  .0059(9)  .0042(9)
  C13  .0503(12)  .0538(12)  .0414(10)  -.0014(10)  -.0005(9)  .0060(9)
  C15  .0499(11)  .0546(12)  .0352(10)  .0047(10)  -.0008(9)  .0015(9)
  C14  .0522(12)  .0621(13)  .0316(9)  .0015(10)  .0021(9)  .0049(9)
  C12  .0698(15)  .0611(13)  .0390(11)  -.0037(12)  .0038(11)  -.0028(9)
  C7  .0515(12)  .0503(11)  .0414(11)  .0025(10)  .0025(9)  -.0007(9)
  C8  .0550(12)  .0595(12)  .0390(10)  -.0038(11)  -.0032(9)  .0082(9)
  C1  .0760(16)  .0665(15)  .0574(14)  -.0186(13)  .0093(13)  -.0013(12)
  C5  .0687(15)  .0663(14)  .0482(12)  -.0117(12)  -.0022(11)  .0102(11)
  C4  .0887(18)  .0749(16)  .0446(12)  -.0011(15)  -.0037(13)  .0086(12)
  C2  .095(2)  .0792(18)  .0711(17)  -.0236(16)  .0268(16)  .0107(14)
  C3  .102(2)  .0694(16)  .0502(14)  .0049(16)  .0196(14)  .0137(12)
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 C9 . 1.241(2) ?
  O2 C13 . 1.348(2) ?
  O2 H2A .  .82 ?
  C10 C11 . 1.396(3) ?
  C10 C15 . 1.398(3) ?
  C10 C9 . 1.468(3) ?
  C6 C5 . 1.383(3) ?
  C6 C1 . 1.384(3) ?
  C6 C7 . 1.468(3) ?
  C9 C8 . 1.475(3) ?
  C11 C12 . 1.371(3) ?
  C11 H11 .  .93 ?
  C13 C14 . 1.389(3) ?
  C13 C12 . 1.392(3) ?
  C15 C14 . 1.377(3) ?
  C15 H15 .  .93 ?
  C14 H14 .  .93 ?
  C12 H12 .  .93 ?
  C7 C8 . 1.324(3) ?
  C7 H7 .  .93 ?
  C8 H8 .  .93 ?
  C1 C2 . 1.386(3) ?
  C1 H1 .  .93 ?
  C5 C4 . 1.385(3) ?
  C5 H5 .  .93 ?
  C4 C3 . 1.360(4) ?
  C4 H4 .  .93 ?
  C2 C3 . 1.367(4) ?
  C2 H2 .  .93 ?
  C3 H3 .  .93 ?