#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010227.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_2010227
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1803
_journal_page_last  1805
_publ_section_title
;
rel-(2R,5R)-1-Benzoyl-2-tert-butyl-3-methyl-5-(2,2,3,3,-
4,4,5,5,5-nonafluoropentyl)-4-imidazolidinone at 100 K
;
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'B\"uchel, R.'
  'Aebi, R.'
  'Keese, R.'
  'Venugopalan, P.'
_chemical_formula_sum  'C20 H21 F9 N2 O2'
_chemical_formula_weight  492.38
_symmetry_cell_setting  monoclinic
_cell_length_a  19.350(10)
_cell_length_b  5.885(3)
_cell_length_c  20.368(10)
_cell_angle_alpha  90
_cell_angle_beta  111.90(4)
_cell_angle_gamma  90
_cell_volume  2152(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  1.5197
_refine_ls_R_factor_obs  0.052
_refine_ls_wR_factor_obs  0.065
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  O(1) .0628(3) -.1874(8) .2136(2) .033(2)
  O(2) -.1554(2) .4952(8) .1709(2) .022(2)
  N(1) -.0950(3) .1623(9) .1731(3) .018(2)
  N(2) .0095(3) .1295(9) .1486(3) .019(2)
  C(1) -.0614(4) .2480(13) .1240(4) .019(3)
  C(2) .0130(4) -.0481(13) .1910(4) .022(3)
  C(3) -.0554(3) -.0410(12) .2114(3) .018(3)
  C(4) -.1455(3) .2947(13) .1889(3) .021(3)
  C(5) -.1912(3) .1806(11) .2242(3) .017(3)
  C(6) -.2076(4) .2957(13) .2762(4) .021(3)
  C(7) -.2544(4) .2031(13) .3052(4) .025(3)
  C(8) -.2866(4) -.0049(13) .2817(4) .028(3)
  C(9) -.2719(4) -.1223(13) .2303(4) .025(3)
  C(10) -.2236(4) -.0300(12) .2019(4) .022(3)
  C(11) -.1094(3) .1933(11) .0462(3) .017(3)
  C(12) -.0737(4) .2923(14) -.0025(4) .025(3)
  C(13) -.1867(4) .2979(13) .0252(4) .025(3)
  C(14) -.1185(4) -.0639(12) .0357(4) .021(3)
  C(15) .0754(4) .2073(15) .1372(5) .029(3)
  C(16) -.0293(4) -.0376(13) .2923(4) .025(3)
  C(17) .0162(4) .1620(12) .3303(3) .023(3)
  C(18) .0587(4) .1225(13) .4090(4) .034(3)
  C(19) .1011(5) .3209(17) .4533(4) .048(4)
  C(20) .1528(6) .274(2)  .5304(5) .070(5)
  F(1) .0654(2) .2287(7) .3018(2) .047(2)
  F(2) -.0275(2) .3478(7) .3250(2) .0514(19)
  F(3) .0141(3) .0337(11) .4372(2) .089(3)
  F(4) .1115(3) -.0362(8) .4129(2) .072(2)
  F(5) .1350(3) .4421(9) .4214(3) .079(3)
  F(6) .0490(3) .4647(12) .4604(3) .111(3)
  F(7) .2118(4) .1661(14) .5260(3) .131(4)
  F(8) .1811(4) .4501(13) .5643(3) .114(4)
  F(9) .1229(4) .1512(15) .5628(3) .147(4)
  H(1) -.051(3)  .4019(11) .129(3)  ?
  H(3) -.084(3)  -.183(11)  .193(3)  ?
  H(6) -.190(3)  .443(11)  .288(3)  ?
  H(7) -.267(3)  .290(10)  .340(3)  ?
  H(8) -.317(3)  -.062(11)  .299(3)  ?
  H(9) -.294(3)  -.263(11)  .216(3)  ?
  H(10) -.210(3)  -.114(10)  .169(3)  ?
  H(121) -.027(3)  .215(10)  .001(3)  ?
  H(122) -.064(3)  .448(11)  .005(3)  ?
  H(123) -.105(3)  .270(10)  -.050(3)  ?
  H(131) -.215(3)  .227(10)  .049(3)  ?
  H(132) -.216(3)  .266(10)  -.024(3)  ?
  H(133) -.184(3)  .452(11)  .035(3)  ?
  H(141) -.070(3)  -.141(10)  .052(3)  ?
  H(142) -.148(3)  -.096(10)  -.014(3)  ?
  H(143) -.139(3)  -.128(10)  .067(3)  ?
  H(151) .081(3)  .352(11)  .144(3)  ?
  H(152) .078(3)  .146(11)  .097(3)  ?
  H(153) .119(3)  .162(10)  .177(3)  ?
  H(161) .000(3)  -.168(11)  .307(3)  ?
  H(162) -.068(3)  -.040(11)  .305(3)  ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O(1) C(2) 1.218(8) yes
  O(2) C(4) 1.230(9) yes
  N(1) C(1) 1.470(10) yes
  N(1) C(3) 1.476(8) yes
  N(1) C(4) 1.380(10) yes
  N(2) C(1) 1.451(8) yes
  N(2) C(2) 1.341(9) yes
  N(2) C(15) 1.452(11) yes
  C(1) C(11) 1.542(9) yes
  C(2) C(3) 1.529(11) yes
  C(3) C(16) 1.534(10) yes
  C(4) C(5) 1.491(11) yes
  C(5) C(6) 1.390(11) yes
  C(5) C(10) 1.387(9) yes
  C(6) C(7) 1.366(12) yes
  C(7) C(8) 1.376(11) yes
  C(8) C(9) 1.369(12) yes
  C(9) C(10) 1.381(12) yes
  C(11) C(12) 1.519(12) yes
  C(11) C(13) 1.525(10) yes
  C(11) C(14) 1.530(10) yes
  C(16) C(17) 1.498(10) yes
  C(17) F(1) 1.345(9) yes
  C(17) F(2) 1.362(8) yes
  C(17) C(18) 1.523(9) yes
  C(18) F(3) 1.310(11) yes
  C(18) F(4) 1.365(10) yes
  C(18) C(19) 1.516(11) yes
  C(19) F(5) 1.295(12) yes
  C(19) F(6) 1.364(12) yes
  C(19) C(20) 1.541(12) yes
  C(20) F(7) 1.338(15) yes
  C(20) F(8) 1.252(14) yes
  C(20) F(9) 1.256(15) yes
_cod_database_code 2010227