#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000774.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_2000774
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1290
_journal_page_last  1294
loop_
_publ_author_name
 'Watson, W.H.'
 'Kashyap, R.P.'
 'Krawiec, M.'
 'Marchand, A.P.'
 'Lu, S.-P.'
_chemical_formula_sum  'C13 H16 O3'
_chemical_formula_weight  220.27
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_cell_length_a  10.827(4)
_cell_length_b  8.395(2)
_cell_length_c  12.997(2)
_cell_angle_alpha  90.
_cell_angle_beta  105.34(2)
_cell_angle_gamma  90.
_cell_volume  1139.2(4)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.280
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  472
_exptl_absorpt_coefficient_mu  0.100
_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
 C(1) -.0043(2) .5985(3) -.1235(2) .0430(10)
 C(2) .0917(2) .4523(3) -.1096(2) .0390(10)
 C(3) .0227(2) .2972(3) -.1117(2) .0440(10)
 O(3) -.0486(2) .2512(2) -.1970(2) .0650(10)
 C(4) .0374(3) .2083(3) -.0149(2) .0450(10)
 C(5) .1269(2) .2442(3) .0753(2) .0380(10)
 O(5) .1465 .1663(2) .1674 .0490(10)
 C(6) .2289(2) .3694(3) .0825(2) .0370(10)
 O(6) .2607(2) .4469(2) .1828(2) .0440(10)
 C(7) .1964(2) .4947(3) -.0058(2) .0400(10)
 C(8) .1480(3) .6561(3) .0275(2) .0490(10)
 C(9) .0265(3) .6245(3) .0575(2) .0530(10)
 C(10) -.0633(3) .5889(3) -.0305(2) .0520(10)
 C(11) .0938(3) .7311(3) -.0832(2) .0520(10)
 C(12) -.0943(3) .6196(4) -.2339(2) .0600(10)
 C(13) .0648(3) .0350(3) .1737(3) .0590(10)
 H(2) .127(2)   .451(3)   -.169(2)   ?
 H(4) -.011(3)   .116(4)   -.012(2)   ?
 H(6) .303(3)   .314(3)   .077(2)   ?
 H(60) .311(3)   .389(4)   .229(2)   ?
 H(7) .270(2)   .518(3)   -.0271(17) ?
 H(8) .215(3)   .717(4)   .076(3)   ?
 H(9) .017(3)   .618(4)   .128(2)   ?
 H(10) -.147(4)   .555(4)   -.046(3)   ?
 H(11A) .1563 .7396 -.1235 ?
 H(11B) .0548 .8333 -.0804 ?
 H(12A) -.0454 .6234 -.2857 ?
 H(12B) -.1414 .7172 -.2364 ?
 H(12C) -.1532 .5316 -.2497 ?
 H(13A) .0902 -.0097 .2444 ?
 H(13B) .0720 -.0447 .1225 ?
 H(13C) -.0226 .0710 .1584 ?