#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011243.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_2011243
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e338
_journal_page_last  e339
_publ_section_title
;
(2-Hydroxy-5-methylphenyl)diphenylphosphine oxide
;
loop_
_publ_author_name
  "B\'elanger-Gari\'epy, Francine"
  "Dartiguenave, Mich\`ele"
  "Loiseau, Fr\'ed\'erique"
  "Beauchamp, Andr\'e L."
_chemical_formula_moiety  'C19 H17 O2 P'
_chemical_formula_sum  'C19 H17 O2 P'
_chemical_formula_weight  308.30
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.730(2)
_cell_length_b  9.659(2)
_cell_length_c  15.287(3)
_cell_angle_alpha  90.00
_cell_angle_beta  92.49(2)
_cell_angle_gamma  90.00
_cell_volume  1582.9(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.294
_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_group
_atom_site_type_symbol
  P  .04832(4)  .13921(4)  .17572(2)  .03090(15) Uani d . 1 . P
  O  -.02811(11)  .01072(12)  .16342(8)  .0407(3) Uani d . 1 . O
  O12  .04141(11)  .14137(12)  -.01796(7)  .0391(3) Uani d . 1 . O
  H12  .0337  .0841  -.0574  .059 Uiso calc R 1 . H
  C11  .18021(14)  .14814(15)  .10681(10)  .0318(3) Uani d . 1 . C
  C12  .16058(15)  .13984(15)  .01550(10)  .0329(3) Uani d . 1 . C
  C13  .26247(17)  .13383(18)  -.03723(11)  .0405(4) Uani d . 1 . C
  H13  .2501  .1255  -.0976  .049 Uiso calc R 1 . H
  C14  .38247(17)  .14015(19)  -.00036(13)  .0453(4) Uani d . 1 . C
  H14  .4497  .1374  -.0367  .054 Uiso calc R 1 . H
  C15  .40485(16)  .15059(18)  .08977(12)  .0421(4) Uani d . 1 . C
  C16  .30269(15)  .15332(17)  .14187(11)  .0368(4) Uani d . 1 . C
  H16  .3159  .1588  .2023  .044 Uiso calc R 1 . H
  C17  .53511(19)  .1592(3)  .13058(16)  .0663(6) Uani d . 1 . C
  H17A  .5325  .2020  .1872  .099 Uiso calc R 1 . H
  H17B  .5865  .2135  .0938  .099 Uiso calc R 1 . H
  H17C  .5693  .0677  .1368  .099 Uiso calc R 1 . H
  C21  -.03979(15)  .29671(17)  .16077(10)  .0341(3) Uani d . 1 . C
  C22  -.15694(16)  .3044(2)  .19589(11)  .0442(4) Uani d . 1 . C
  H22  -.1904  .2268  .2222  .053 Uiso calc R 1 . H
  C23  -.22406(18)  .4266(2)  .19193(13)  .0541(5) Uani d . 1 . C
  H23  -.3017  .4318  .2165  .065 Uiso calc R 1 . H
  C24  -.1756(2)  .5405(2)  .15157(13)  .0581(6) Uani d . 1 . C
  H24  -.2215  .6222  .1480  .070 Uiso calc R 1 . H
  C25  -.0602(2)  .5349(2)  .11656(13)  .0573(5) Uani d . 1 . C
  H25  -.0278  .6126  .0897  .069 Uiso calc R 1 . H
  C26  .00814(18)  .41336(19)  .12135(12)  .0461(4) Uani d . 1 . C
  H26  .0867  .4099  .0980  .055 Uiso calc R 1 . H
  C31  .11215(15)  .15011(16)  .28655(10)  .0333(3) Uani d . 1 . C
  C32  .11305(18)  .03265(19)  .33851(12)  .0452(4) Uani d . 1 . C
  H32  .0776  -.0490  .3169  .054 Uiso calc R 1 . H
  C33  .1668(2)  .0366(2)  .42276(13)  .0571(5) Uani d . 1 . C
  H33  .1663  -.0421  .4578  .069 Uiso calc R 1 . H
  C34  .2206(2)  .1567(2)  .45453(12)  .0551(5) Uani d . 1 . C
  H34  .2580  .1584  .5106  .066 Uiso calc R 1 . H
  C35  .21952(19)  .2746(2)  .40371(12)  .0512(5) Uani d . 1 . C
  H35  .2556  .3557  .4255  .061 Uiso calc R 1 . H
  C36  .16483(18)  .27192(19)  .32043(11)  .0439(4) Uani d . 1 . C
  H36  .1630  .3520  .2866  .053 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
  P  .0346(2)  .0296(2)  .0283(2)  -.00252(15)  -.00077(15)  -.00013(14)
  O  .0463(7)  .0375(6)  .0382(6)  -.0120(5)  -.0003(5)  -.0027(5)
  O12  .0409(6)  .0397(6)  .0360(6)  -.0003(5)  -.0059(5)  -.0035(5)
  C11  .0358(8)  .0275(8)  .0319(8)  .0003(6)  -.0001(6)  -.0015(6)
  C12  .0388(8)  .0260(7)  .0337(8)  .0004(6)  -.0017(6)  .0001(6)
  C13  .0494(10)  .0396(9)  .0327(8)  .0017(7)  .0044(7)  -.0015(7)
  C14  .0424(9)  .0458(10)  .0486(10)  .0015(8)  .0112(8)  -.0034(8)
  C15  .0356(9)  .0419(10)  .0487(10)  .0015(7)  -.0002(7)  -.0053(8)
  C16  .0380(8)  .0358(9)  .0363(8)  .0008(7)  -.0022(7)  -.0034(7)
  C17  .0362(10)  .0914(18)  .0709(14)  .0025(10)  -.0019(9)  -.0192(13)
  C21  .0373(8)  .0371(8)  .0276(7)  .0016(7)  -.0020(6)  -.0002(6)
  C22  .0410(9)  .0523(11)  .0394(9)  .0015(8)  .0042(7)  .0019(8)
  C23  .0469(10)  .0684(13)  .0470(10)  .0174(10)  .0029(8)  -.0064(10)
  C24  .0778(14)  .0516(12)  .0443(11)  .0282(11)  -.0028(10)  -.0055(9)
  C25  .0847(15)  .0372(10)  .0504(11)  .0091(10)  .0079(10)  .0063(8)
  C26  .0523(10)  .0397(9)  .0470(10)  .0033(8)  .0094(8)  .0062(8)
  C31  .0369(8)  .0333(8)  .0297(7)  .0005(6)  .0010(6)  .0004(6)
  C32  .0557(11)  .0377(9)  .0415(9)  -.0037(8)  -.0043(8)  .0065(7)
  C33  .0775(14)  .0512(12)  .0416(10)  .0014(10)  -.0090(10)  .0141(9)
  C34  .0673(13)  .0640(13)  .0330(9)  .0082(10)  -.0100(9)  -.0012(9)
  C35  .0654(12)  .0463(11)  .0407(10)  -.0027(9)  -.0100(9)  -.0102(8)
  C36  .0605(11)  .0349(9)  .0358(9)  -.0041(8)  -.0038(8)  -.0003(7)
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
  P O . 1.4950(12) y
  P C21 . 1.8004(17) y
  P C11 . 1.8027(17) y
  P C31 . 1.8027(16) y
  O12 C12 . 1.3565(19) y
  O12 H12 .  .8200 ?
  C11 C16 . 1.398(2) y
  C11 C12 . 1.405(2) y
  C12 C13 . 1.387(2) y
  C13 C14 . 1.384(3) y
  C13 H13 .  .9300 ?
  C14 C15 . 1.392(3) y
  C14 H14 .  .9300 ?
  C15 C16 . 1.383(2) y
  C15 C17 . 1.508(3) y
  C16 H16 .  .9300 ?
  C17 H17A .  .9600 ?
  C17 H17B .  .9600 ?
  C17 H17C .  .9600 ?
  C21 C26 . 1.387(2) y
  C21 C22 . 1.390(2) y
  C22 C23 . 1.383(3) y
  C22 H22 .  .9300 ?
  C23 C24 . 1.375(3) y
  C23 H23 .  .9300 ?
  C24 C25 . 1.371(3) y
  C24 H24 .  .9300 ?
  C25 C26 . 1.384(3) y
  C25 H25 .  .9300 ?
  C26 H26 .  .9300 ?
  C31 C32 . 1.385(2) y
  C31 C36 . 1.395(2) y
  C32 C33 . 1.389(3) y
  C32 H32 .  .9300 ?
  C33 C34 . 1.376(3) y
  C33 H33 .  .9300 ?
  C34 C35 . 1.378(3) y
  C34 H34 .  .9300 ?
  C35 C36 . 1.379(2) y
  C35 H35 .  .9300 ?
  C36 H36 .  .9300 ?