#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010643.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_2010643
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  219
_journal_page_last  221
_publ_section_title
;
\g-Form of n-eicosanol
;
loop_
_publ_author_name
  "Michaud, Fran\,cois"
  "Ventol\`a, Lourdes"
  "Calvet, M. Teresa"
  "Cuevas-Diarte, Miquel Angel"
  "Solans, Xavier"
  "Font-Bard\'ia, Merc\'e"
_chemical_formula_moiety  'C20 H42 O'
_chemical_formula_sum  'C20 H42 O'
_chemical_formula_weight  298.54
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y, -z-1/2'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z-1/2'
_cell_length_a  91.116(17)
_cell_length_b  4.932(4)
_cell_length_c  8.997(10)
_cell_angle_alpha  90.00
_cell_angle_beta  93.01(4)
_cell_angle_gamma  90.00
_cell_volume  4038(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  .982
_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
  O  .005323(9)  .3433(2)  .11346(8)  .0658(4) Uani d D 1 . . O
  C1  .018551(13)  .2041(3)  .09344(13)  .0583(4) Uani d . 1 . . C
  H1  .0164  .0138  .0757  .0989(16) Uiso calc R 1 . . H
  H1A  .0248  .2171  .1840  .0989(16) Uiso calc R 1 . . H
  C2  .026676(12)  .3140(2)  -.03390(12)  .0499(3) Uani d . 1 . . C
  H2  .0280  .5074  -.0194  .0989(16) Uiso calc R 1 . . H
  H2A  .0206  .2891  -.1249  .0989(16) Uiso calc R 1 . . H
  C3  .041483(12)  .1857(2)  -.05364(11)  .0407(3) Uani d . 1 . . C
  H3  .0401  -.0072  -.0702  .0989(16) Uiso calc R 1 . . H
  H3A  .0475  .2080  .0377  .0989(16) Uiso calc R 1 . . H
  C4  .049606(11)  .3033(2)  -.18150(11)  .0376(3) Uani d . 1 . . C
  H4  .0437  .2750  -.2731  .0989(16) Uiso calc R 1 . . H
  H4A  .0506  .4974  -.1667  .0989(16) Uiso calc R 1 . . H
  C5  .064749(11)  .1846(2)  -.19995(11)  .0400(3) Uani d . 1 . . C
  H5  .0638  -.0094  -.2153  .0989(16) Uiso calc R 1 . . H
  H5A  .0707  .2127  -.1085  .0989(16) Uiso calc R 1 . . H
  C6  .072729(10)  .3052(2)  -.32812(11)  .0366(3) Uani d . 1 . . C
  H6  .0668  .2768  -.4195  .0989(16) Uiso calc R 1 . . H
  H6A  .0736  .4993  -.3128  .0989(16) Uiso calc R 1 . . H
  C7  .087904(11)  .1878(2)  -.34692(11)  .0398(3) Uani d . 1 . . C
  H7  .0870  -.0063  -.3619  .0989(16) Uiso calc R 1 . . H
  H7A  .0938  .2166  -.2556  .0989(16) Uiso calc R 1 . . H
  C8  .095919(11)  .3082(2)  -.47584(11)  .0386(3) Uani d . 1 . . C
  H8  .0900  .2794  -.5672  .0989(16) Uiso calc R 1 . . H
  H8A  .0968  .5024  -.4609  .0989(16) Uiso calc R 1 . . H
  C9  .111082(11)  .1903(2)  -.49424(12)  .0411(3) Uani d . 1 . . C
  H9  .1102  -.0040  -.5087  .0989(16) Uiso calc R 1 . . H
  H9A  .1170  .2199  -.4031  .0989(16) Uiso calc R 1 . . H
  C10  .119043(12)  .3101(2)  -.62378(11)  .0407(3) Uani d . 1 . . C
  H10  .1131  .2814  -.7149  .0989(16) Uiso calc R 1 . . H
  H10A  .1200  .5043  -.6090  .0989(16) Uiso calc R 1 . . H
  C11  .134116(12)  .1918(2)  -.64282(12)  .0428(3) Uani d . 1 . . C
  H11  .1331  -.0025  -.6572  .0989(16) Uiso calc R 1 . . H
  H11A  .1401  .2209  -.5518  .0989(16) Uiso calc R 1 . . H
  C12  .142101(12)  .3098(2)  -.77209(11)  .0435(3) Uani d . 1 . . C
  H12  .1361  .2808  -.8631  .0989(16) Uiso calc R 1 . . H
  H12A  .1431  .5040  -.7576  .0989(16) Uiso calc R 1 . . H
  C13  .157136(12)  .1919(2)  -.79133(12)  .0454(3) Uani d . 1 . . C
  H13  .1562  -.0023  -.8057  .0989(16) Uiso calc R 1 . . H
  H13A  .1631  .2210  -.7003  .0989(16) Uiso calc R 1 . . H
  C14  .165162(13)  .3092(2)  -.92044(12)  .0454(3) Uani d . 1 . . C
  H14  .1592  .2790 -1.0117  .0989(16) Uiso calc R 1 . . H
  H14A  .1661  .5036  -.9065  .0989(16) Uiso calc R 1 . . H
  C15  .180218(13)  .1918(2)  -.93831(12)  .0499(3) Uani d . 1 . . C
  H15  .1793  -.0025  -.9524  .0989(16) Uiso calc R 1 . . H
  H15A  .1861  .2215  -.8468  .0989(16) Uiso calc R 1 . . H
  C16  .188386(13)  .3090(2) -1.06745(12)  .0495(3) Uani d . 1 . . C
  H16  .1826  .2769 -1.1592  .0989(16) Uiso calc R 1 . . H
  H16A  .1892  .5037 -1.0542  .0989(16) Uiso calc R 1 . . H
  C17  .203576(13)  .1924(2) -1.08302(13)  .0543(4) Uani d . 1 . . C
  H17  .2027  -.0024 -1.0957  .0989(16) Uiso calc R 1 . . H
  H17A  .2094  .2254  -.9915  .0989(16) Uiso calc R 1 . . H
  C18  .211663(14)  .3085(2) -1.21240(12)  .0545(4) Uani d . 1 . . C
  H18  .2059  .2733 -1.3042  .0989(16) Uiso calc R 1 . . H
  H18A  .2124  .5036 -1.2004  .0989(16) Uiso calc R 1 . . H
  C19  .226915(15)  .1938(3) -1.22607(14)  .0720(4) Uani d . 1 . . C
  H19  .2262  -.0016 -1.2363  .0989(16) Uiso calc R 1 . . H
  H19A  .2327  .2314 -1.1347  .0989(16) Uiso calc R 1 . . H
  C20  .235048(16)  .3051(3) -1.35654(14)  .0863(5) Uani d . 1 . . C
  H20  .2446  .2228 -1.3577  .0989(16) Uiso calc R 1 . . H
  H20A  .2361  .4979 -1.3462  .0989(16) Uiso calc R 1 . . H
  H20B  .2296  .2647 -1.4479  .0989(16) Uiso calc R 1 . . H
  H1O  -.0004(3)  .313(4)  .204(2)  .0989(16) Uiso d PD  .50 . . H
  H1O'  -.0010(3)  .376(4)  .021(2)  .0989(16) Uiso d PD  .50 . . 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
  O  .0457(5)  .1042(8)  .0502(5)  .0385(5)  .0294(4)  .0157(6)
  C1  .0350(6)  .0849(9)  .0573(7)  .0157(6)  .0256(5)  .0133(6)
  C2  .0318(6)  .0754(8)  .0441(6)  .0077(6)  .0183(5)  .0016(6)
  C3  .0341(6)  .0487(7)  .0408(6)  .0048(5)  .0146(4)  -.0033(5)
  C4  .0213(5)  .0517(7)  .0414(6)  .0051(5)  .0167(4)  .0023(5)
  C5  .0296(6)  .0530(7)  .0390(6)  .0006(5)  .0157(4)  -.0035(5)
  C6  .0198(5)  .0514(7)  .0402(6)  .0065(5)  .0165(4)  .0015(5)
  C7  .0282(6)  .0497(7)  .0430(6)  -.0003(5)  .0180(5)  -.0007(5)
  C8  .0228(5)  .0526(7)  .0420(6)  .0040(5)  .0186(4)  .0048(5)
  C9  .0298(6)  .0521(7)  .0432(6)  .0017(5)  .0192(5)  .0021(5)
  C10  .0283(6)  .0523(7)  .0434(6)  .0030(5)  .0204(4)  .0034(5)
  C11  .0366(7)  .0503(7)  .0434(6)  -.0003(5)  .0205(5)  -.0010(5)
  C12  .0341(6)  .0547(7)  .0438(6)  .0028(5)  .0227(5)  .0040(5)
  C13  .0398(7)  .0517(7)  .0468(6)  -.0030(5)  .0216(5)  .0023(5)
  C14  .0382(6)  .0532(7)  .0470(6)  .0045(5)  .0224(5)  .0051(5)
  C15  .0438(7)  .0580(7)  .0506(6)  -.0019(6)  .0267(5)  .0001(6)
  C16  .0409(7)  .0619(8)  .0479(6)  .0020(6)  .0250(5)  .0076(6)
  C17  .0489(7)  .0637(8)  .0534(7)  .0007(6)  .0312(6)  .0023(6)
  C18  .0570(8)  .0607(8)  .0485(6)  -.0021(6)  .0291(6)  .0049(6)
  C19  .0774(10)  .0815(10)  .0605(7)  .0073(8)  .0354(7)  .0069(7)
  C20  .0819(11)  .1154(12)  .0653(8)  -.0090(9)  .0394(8)  .0000(8)
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
  O C1 . 1.4070(10)
  yes
  O H1O . 1.001(10) ?
  O H1O' . 1.000(10) ?
  C1 C2 . 1.498(2) yes
  C1 H1 .  .9700 ?
  C1 H1A .  .9700 ?
  C2 C3 . 1.5090(10)
  ?
  C2 H2 .  .9700 ?
  C2 H2A .  .9700 ?
  C3 C4 . 1.516(2) ?
  C3 H3 .  .9700 ?
  C3 H3A .  .9700 ?
  C4 C5 . 1.5160(10)
  ?
  C4 H4 .  .9700 ?
  C4 H4A .  .9700 ?
  C5 C6 . 1.517(2) ?
  C5 H5 .  .9700 ?
  C5 H5A .  .9700 ?
  C6 C7 . 1.5170(10)
  ?
  C6 H6 .  .9700 ?
  C6 H6A .  .9700 ?
  C7 C8 . 1.523(2) ?
  C7 H7 .  .9700 ?
  C7 H7A .  .9700 ?
  C8 C9 . 1.5160(10)
  ?
  C8 H8 .  .9700 ?
  C8 H8A .  .9700 ?
  C9 C10 . 1.524(2) ?
  C9 H9 .  .9700 ?
  C9 H9A .  .9700 ?
  C10 C11 . 1.5100(10)
  ?
  C10 H10 .  .9700 ?
  C10 H10A .  .9700 ?
  C11 C12 . 1.520(2) ?
  C11 H11 .  .9700 ?
  C11 H11A .  .9700 ?
  C12 C13 . 1.5070(10)
  ?
  C12 H12 .  .9700 ?
  C12 H12A .  .9700 ?
  C13 C14 . 1.519(2) ?
  C13 H13 .  .9700 ?
  C13 H13A .  .9700 ?
  C14 C15 . 1.5060(10)
  ?
  C14 H14 .  .9700 ?
  C14 H14A .  .9700 ?
  C15 C16 . 1.526(2) ?
  C15 H15 .  .9700 ?
  C15 H15A .  .9700 ?
  C16 C17 . 1.512(2) ?
  C16 H16 .  .9700 ?
  C16 H16A .  .9700 ?
  C17 C18 . 1.522(2) ?
  C17 H17 .  .9700 ?
  C17 H17A .  .9700 ?
  C18 C19 . 1.511(2) ?
  C18 H18 .  .9700 ?
  C18 H18A .  .9700 ?
  C19 C20 . 1.523(2) ?
  C19 H19 .  .9700 ?
  C19 H19A .  .9700 ?
  C20 H20 .  .9600 ?
  C20 H20A .  .9600 ?
  C20 H20B .  .9600 ?