#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000327.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_2000327
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1111
_journal_page_last  1113
loop_
_publ_author_name
 'Zukerman-Schpector, J.'
 'Simone, C.A. De.'
 'Castellano, E.E.'
 'Oliva, G.'
 'Tercio, J.'
 'Ferreira, B.'
 'Catani, V.'
_chemical_formula_sum  'C13 H16 O3'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'Pca21'
_symmetry_space_group_name_Hall  ?
_cell_length_a  14.358(2)
_cell_length_b  9.2970(10)
_cell_length_c  9.0110(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1202.9(4)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.216
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  472
_exptl_absorpt_coefficient_mu  .8
_diffrn_radiation_type  mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O(1) -.12920(10)
    .8597(2) 0.5 4.60(8)
 O(2) .20360(10)
   .6349(2) .6991(3) 4.94(8)
 O(3) .05810(10)
   .6278(2) .8675(3) 4.93(8)
 C(2) -.1505(2) .8673(3) .3414(4) 4.20(10)
 C(3) -.0647(3) .9096(3) .2562(4) 4.40(10)
 C(4) .0199(2) .8783(3) .3042(4) 4.20(10)
 C(5) .1163(2) .7491(3) .4987(3) 3.64(9)
 C(6) .1236(2) .6920(3) .6382(4) 3.60(10)
 C(7) .0450(2) .6882(3) .7310(4) 3.80(10)
 C(8) -.0391(2) .7410(3) .6807(4) 3.70(10)
 C(9) -.0450(2) .7993(3) .5391(4) 3.70(10)
 C(10) .0312(2) .8041(3) .4470(3) 3.50(10)
 C(11) -.1843(2) .7214(3) .2940(4) 5.20(10)
 C(12) -.2267(3) .9759(3) .3289(5) 6.10(10)
 C(13) .2826(2) .6248(4) .6048(5) 5.80(10)
 C(14) -.0190(3) .6192(4) .9635(4) 5.80(10)
 H(C3) -.0770 .9558 .1729 ?
 H(C4) .0777 .9014 .2461 ?
 H(C5) .1796 .7505 .4297 ?
 H(C8) -.0988 .7224 .7468 ?
 H(C11) -.2371 .6935 .3482 ?
 H'(C11) -.1969 .7191 .1906 ?
 H"(C11) -.1350 .6520 .3129 ?
 H(C12) -.2801 .9429 .3823 ?
 H'(C12) -.2075 1.0652 .3655 ?
 H"(C12) -.2451 .9857 .2265 ?
 H(C13) .3330 .5849 .6569 ?
 H'(C13) .2677 .5660 .5212 ?
 H"(C13) .2989 .7188 .5696 ?
 H(C14) -.0028 .5745 1.0540 ?
 H'(C14) -.0441 .7119 .9819 ?
 H"(C14) -0.0678 .5617 .9170 ?