#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011745.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_2011745
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  180
_journal_page_last  184
_publ_section_title
;
Methyl-, ethyl-, i-propyl- and
t-butyl-2-triphenylphosphoranylidene-3-oxo-butirates - a common
pattern for a preferred conformation
;
loop_
_publ_author_name
  'Casta\~neda, Fernando'
  'Terraza, Claudio A.'
  'Garland, Maria Teresa'
  'Bunton, Clifford A.'
  'Baggio, Ricardo F.'
_chemical_formula_moiety  'C25 H25 O3 P'
_chemical_formula_sum  'C25 H25 O3 P'
_chemical_formula_iupac  'C25 H25 O3 P'
_chemical_formula_weight  404.42
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  ' P b c a'
_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'
  '-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  14.932(7)
_cell_length_b  16.343(6)
_cell_length_c  17.780(7)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  4339(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.238
_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
  P1  .24246(9)  .81464(8)  -.33182(7)  .0393(3) Uani d . 1 . . P
  C1  .3038(3)  .9024(3)  -.3555(3)  .0366(12) Uani d . 1 . . C
  C2  .3371(3)  .8993(3)  -.4316(3)  .0454(14) Uani d . 1 . . C
  C3  .3935(4)  .9649(3)  -.4644(3)  .0713(18) Uani d . 1 . . C
  H3A  .4094  .9507  -.5151  .107 Uiso calc R 1 . . H
  H3B  .4470  .9710  -.4349  .107 Uiso calc R 1 . . H
  H3C  .3608 1.0155  -.4644  .107 Uiso calc R 1 . . H
  O4  .3171(2)  .8374(2)  -.46870(19)  .0499(10) Uani d . 1 . . O
  C5  .3299(4)  .9647(4)  -.3036(3)  .0584(17) Uani d . 1 . . C
  O6  .2863(4)  .9633(3)  -.2377(3)  .1111(19) Uani d . 1 . . O
  O7  .3773(3) 1.0242(3)  -.3153(2)  .0858(15) Uani d . 1 . . O
  C8  .3073(8) 1.0227(6)  -.1809(5)  .123(4) Uani d . 1 . . C
  H8A  .3561 1.0582  -.1980  .148 Uiso d R 1 . . H
  C9  .3462(5)  .9777(6)  -.1160(5)  .139(4) Uani d . 1 . . C
  H9A  .4037  .9561  -.1298  .208 Uiso calc R 1 . . H
  H9B  .3071  .9336  -.1021  .208 Uiso calc R 1 . . H
  H9C  .3529 1.0143  -.0742  .208 Uiso calc R 1 . . H
  C10  .2208(8) 1.0575(5)  -.1580(5)  .155(4) Uani d . 1 . . C
  H10D  .2009 1.0958  -.1954  .232 Uiso calc R 1 . . H
  H10E  .2275 1.0852  -.1107  .232 Uiso calc R 1 . . H
  H10F  .1776 1.0145  -.1529  .232 Uiso calc R 1 . . H
  C1A  .3131(3)  .7264(3)  -.3413(2)  .0319(11) Uani d D 1 . . C
  C2A  .2847(4)  .6564(3)  -.3786(3)  .0580(16) Uani d D 1 . . C
  H2A  .2288  .6556  -.4016  .070 Uiso calc R 1 . . H
  C3A  .3392(4)  .5872(3)  -.3821(3)  .0663(18) Uani d D 1 . . C
  H3A1  .3199  .5404  -.4070  .080 Uiso calc R 1 . . H
  C4A  .4227(4)  .5892(4)  -.3477(4)  .079(2) Uani d D 1 . . C
  H4A  .4592  .5431  -.3491  .095 Uiso calc R 1 . . H
  C5A  .4523(4)  .6590(4)  -.3115(4)  .084(2) Uani d D 1 . . C
  H5A  .5090  .6605  -.2899  .101 Uiso calc R 1 . . H
  C6A  .3963(4)  .7272(4)  -.3075(3)  .0675(18) Uani d D 1 . . C
  H6A  .4153  .7737  -.2819  .081 Uiso calc R 1 . . H
  C1B  .1996(3)  .8152(3)  -.2374(2)  .0381(12) Uani d D 1 . . C
  C2B  .2417(4)  .7738(3)  -.1792(3)  .0684(17) Uani d D 1 . . C
  H2B  .2936  .7440  -.1886  .082 Uiso calc R 1 . . H
  C3B  .2063(5)  .7767(4)  -.1066(4)  .084(2) Uani d D 1 . . C
  H3B1  .2353  .7494  -.0677  .101 Uiso calc R 1 . . H
  C4B  .1291(5)  .8193(4)  -.0923(4)  .086(2) Uani d D 1 . . C
  H4B  .1055  .8209  -.0440  .103 Uiso calc R 1 . . H
  C5B  .0871(5)  .8597(5)  -.1503(4)  .092(2) Uani d D 1 . . C
  H5B  .0345  .8884  -.1407  .111 Uiso calc R 1 . . H
  C6B  .1214(4)  .8586(4)  -.2222(3)  .0681(18) Uani d D 1 . . C
  H6B  .0924  .8867  -.2606  .082 Uiso calc R 1 . . H
  C1C  .1401(3)  .7997(3)  -.3854(3)  .0373(12) Uani d D 1 . . C
  C2C  .0848(3)  .7339(3)  -.3695(3)  .0535(15) Uani d D 1 . . C
  H2C  .1017  .6952  -.3339  .064 Uiso calc R 1 . . H
  C3C  .0036(4)  .7262(4)  -.4074(3)  .0640(18) Uani d D 1 . . C
  H3C1  -.0340  .6822  -.3972  .077 Uiso calc R 1 . . H
  C4C  -.0210(4)  .7842(4)  -.4604(4)  .078(2) Uani d D 1 . . C
  H4C  -.0746  .7781  -.4864  .093 Uiso calc R 1 . . H
  C5C  .0334(4)  .8517(4)  -.4752(3)  .0733(19) Uani d D 1 . . C
  H5C  .0156  .8915  -.5095  .088 Uiso calc R 1 . . H
  C6C  .1152(3)  .8582(3)  -.4375(3)  .0546(15) Uani d D 1 . . C
  H6C  .1530  .9021  -.4475  .065 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
  P1  .0412(8)  .0444(7)  .0324(6)  -.0043(8)  .0017(7)  -.0001(7)
  C1  .040(3)  .036(3)  .033(3)  .004(3)  -.001(2)  -.006(2)
  C2  .043(4)  .056(3)  .037(3)  .013(3)  .009(3)  .012(3)
  C3  .070(5)  .068(4)  .075(4)  -.006(4)  .010(4)  .015(4)
  O4  .041(2)  .061(2)  .047(2)  -.003(2)  .0148(18)  -.0129(19)
  C5  .069(4)  .053(4)  .053(4)  -.017(3)  .022(3)  .010(3)
  O6  .149(5)  .096(4)  .088(4)  -.067(3)  .038(3)  -.042(3)
  O7  .099(4)  .070(3)  .089(3)  -.029(3)  .021(3)  -.015(3)
  C8  .182(11)  .114(8)  .074(6)  -.071(8)  .041(7)  -.014(6)
  C9  .114(8)  .171(9)  .131(8)  -.043(7)  -.006(7)  -.040(7)
  C10  .247(14)  .119(7)  .099(7)  .014(9)  -.022(8)  -.017(6)
  C1A  .038(3)  .027(3)  .031(3)  -.001(2)  .004(2)  .006(2)
  C2A  .063(4)  .046(3)  .065(4)  .008(3)  -.002(3)  -.005(3)
  C3A  .060(5)  .053(4)  .086(5)  -.011(4)  .022(4)  -.002(3)
  C4A  .077(5)  .063(5)  .097(6)  .002(4)  .018(5)  -.001(4)
  C5A  .069(5)  .091(5)  .093(6)  .011(5)  -.009(4)  .007(4)
  C6A  .071(4)  .066(4)  .066(4)  -.001(4)  .004(4)  .004(3)
  C1B  .046(3)  .030(3)  .039(3)  -.013(3)  .008(3)  -.006(3)
  C2B  .078(4)  .067(4)  .060(4)  .001(4)  .009(4)  -.004(3)
  C3B  .087(6)  .092(6)  .073(5)  -.009(4)  -.006(4)  .008(4)
  C4B  .088(6)  .100(6)  .070(5)  -.022(5)  .012(5)  .006(5)
  C5B  .075(5)  .112(6)  .089(6)  -.015(5)  .007(5)  -.024(5)
  C6B  .077(5)  .074(4)  .054(4)  .002(4)  .002(4)  -.010(3)
  C1C  .045(3)  .032(3)  .035(3)  -.001(3)  -.003(2)  -.002(2)
  C2C  .053(4)  .063(4)  .045(3)  -.009(3)  -.001(3)  .003(3)
  C3C  .054(4)  .069(5)  .069(4)  -.019(3)  .001(3)  .000(4)
  C4C  .068(5)  .091(5)  .074(5)  -.001(4)  -.002(4)  -.007(4)
  C5C  .049(4)  .092(5)  .079(5)  .005(4)  -.016(4)  -.002(4)
  C6C  .040(3)  .066(4)  .058(4)  .003(3)  .001(3)  .003(3)
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
  P1 C1 . 1.753(5) Y
  P1 C1A . 1.795(4) Y
  P1 C1B . 1.796(5) Y
  P1 C1C . 1.818(5) Y
  C1 C5 . 1.429(7) Y
  C1 C2 . 1.443(6) Y
  C2 O4 . 1.244(6) Y
  C2 C3 . 1.483(7) Y
  C5 O7 . 1.221(6) Y
  C5 O6 . 1.341(6) Y
  O6 C8 . 1.436(8) Y
  C8 C10 . 1.469(11) Y
  C8 C9 . 1.486(11) Y
  C1A C6A . 1.380(6) ?
  C1A C2A . 1.389(5) ?
  C2A C3A . 1.394(6) ?
  C3A C4A . 1.389(6) ?
  C4A C5A . 1.383(6) ?
  C5A C6A . 1.394(6) ?
  C1B C2B . 1.386(6) ?
  C1B C6B . 1.393(6) ?
  C2B C3B . 1.396(6) ?
  C3B C4B . 1.370(7) ?
  C4B C5B . 1.376(6) ?
  C5B C6B . 1.379(6) ?
  C1C C2C . 1.385(5) ?
  C1C C6C . 1.383(5) ?
  C2C C3C . 1.392(6) ?
  C3C C4C . 1.386(6) ?
  C4C C5C . 1.395(6) ?
  C5C C6C . 1.397(6) ?