#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000827.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000827
loop_
_publ_author_name
'Kaneko, F.'
'Kobayashi, M.'
'Kitagawa, Y.'
'Matsuura, Y.'
'Sato, K.'
'Suzuki, M.'
_publ_section_title
;
 Structure of the low-melting phase of petroselinic acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1054
_journal_page_last               1057
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H34 O2'
_chemical_formula_weight         282.47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3110(10)
_cell_length_b                   5.5650(10)
_cell_length_c                   88.010(10)
_cell_volume                     3581.1(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.474
_exptl_crystal_density_diffrn    1.05
_exptl_crystal_F_000             1264
_[local]_cod_data_source_file    as0516.cif
_[local]_cod_data_source_block   as0516a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .0339(4) -.2294(4) .01625(3)
C(2) .0623(3) -.4192(4) .02790(2)
C(3) -.0296(4) -.3842(6) .04291(3)
C(4) .0328(6) -.5767(7) .05414(4)
C(5) -.0470(5) -.5539(7) .06984(4)
C(6) .0227(5) -.7425(6) .08055(4)
C(7) .0249(6) -.7243(7) .09535(4)
C(8) -.0399(5) -.5170(6) .10464(4)
C(9) .0359(5) -.5089(6) .12053(4)
C(10) -.0396(6) -.3074(7) .13035(4)
C(11) .0387(5) -.2994(6) .14611(4)
C(12) -.0393(5) -.1009(6) .15601(4)
C(13) .0378(5) -.0925(6) .17198(4)
C(14) -.0393(5) .1057(6) .18193(3)
C(15) .0397(5) .1104(6) .19785(4)
C(16) -.0385(5) .3065(6) .20796(4)
C(17) .0422(5) .3099(6) .22371(3)
C(18) -.0362(5) .5066(6) .23380(4)
O(1) .1268(6) -.2659(7) .00378(4)
O(2) -.0652(7) -.0563(8) .01819(5)
H(1) .033(5) -.574(7) .0233(4)
H(2) .167(5) -.427(7) .0295(4)
H(3) -.002(5) -.212(9) .0468(5)
H(4) -.181(5) -.397(6) .0402(4)
H(5) .007(5) -.739(7) .0502(4)
H(6) .177(5) -.563(6) .0564(4)
H(7) -.037(4) -.373(7) .0748(4)
H(8) -.186(5) -.570(7) .0678(4)
H(9) .076(5) -.895(8) .0747(4)
H(10) .074(5) -.865(8) .1015(4)
H(11) -.006(5) -.372(8) .1005(5)
H(12) -.152(5) -.526(7) .1058(4)
H(13) .012(4) -.671(7) .1266(4)
H(14) .161(4) -.503(6) .1194(3)
H(15) -.018(4) -.166(7) .1250(4)
H(16) -.180(4) -.308(5) .1300(3)
H(17) .024(4) -.460(7) .1516(4)
H(18) .161(4) -.278(6) .1451(3)
H(19) -.005(5) .063(8) .1507(5)
H(20) -.173(4) -.124(5) .1567(3)
H(21) .019(4) -.258(7) .1772(4)
H(22) .157(4) -.074(6) .1712(4)
H(23) -.028(4) .258(7) .1765(4)
H(24) -.165(4) .095(5) .1816(3)
H(25) .009(4) -.050(7) .2029(4)
H(26) .171(4) .138(5) .1970(3)
H(27) -.024(4) -.534(7) .2025(4)
H(28) -.167(4) .285(5) .2085(3)
H(29) .018(5) .144(8) .2282(4)
H(30) .169(5) .327(7) .2237(4)
H(31) -.155(5) .491(7) .2339(4)
H(32) .028(6) .503(7) .2432(5)
H(33) -.019(5) .683(8) .2288(5)
H(34) .107(6) -.163(8) -.0035(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(1) 1.307(4)
C(1) O(2) 1.217(4)
C(1) C(2) 1.487(5)
C(2) C(3) 1.495(5)
C(3) C(4) 1.528(5)
C(4) C(5) 1.505(5)
C(5) C(6) 1.500(5)
C(6) C(7) 1.306(5)
C(7) C(8) 1.492(5)
C(8) C(9) 1.505(5)
C(9) C(10) 1.520(4)
C(10) C(11) 1.501(4)
C(11) C(12) 1.518(4)
C(12) C(13) 1.515(4)
C(13) C(14) 1.518(4)
C(14) C(15) 1.516(4)
C(15) C(16) 1.519(5)
C(16) C(17) 1.507(4)
C(17) C(18) 1.521(6)
_cod_database_code 2000827