data_2000196
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2488
_journal_page_last  2489
loop_
_publ_author_name
 'Ammon, H.L.'
 'DeShong, P.'
 'Lessen, T.A.'
_chemical_formula_sum  'C9 H12 O3'
_chemical_formula_weight  168.2
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  5.5385(6)
_cell_length_b  8.5430(10)
_cell_length_c  10.3730(10)
_cell_angle_alpha  113.329(9)
_cell_angle_beta  100.780(10)
_cell_angle_gamma  99.820(10)
_cell_volume  426.2(2)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.31
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  180
_exptl_absorpt_coefficient_mu  0.82
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54178
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O1 .9996(2) .44950(10)    .14770(10)
 O2 1.1431(3) .74140(10)  .22380(10)
 O3 .7787(2) .11620(10)    .14300(10)
 C1 1.1877(3) .6000(2) .19020(10)
 C2 1.4297(3) .5511(2) .1845(2)
 C3 1.3843(2) .3798(2) .1418(2)
 C4 1.1072(2) .3006(2) .11330(10)
 C5 1.0450(2) .20010(10)  .20100(10)
 C6 .6918(3) .0082(2) .2104(2)
 C7 .7462(3) .1131(2) .3726(2)
 C8 1.0281(4) .2045(2) .4404(2)
 C9 1.1196(3) .3145(2) .36510(10)
 H2 1.590(4) .635(3) .215(2)
 H3 1.498(4) .306(3) .122(2)
 H4 1.025(3) .214(2) .007(2)
 H5 1.131(3) .108(2) .1810(10)
 H6A .774(3) -.091(2) .190(2)
 H6E .495(4) -.049(3) .157(2)
 H7A .652(5) .201(3) .399(2)
 H7E .681(5) .027(3) .407(3)
 H8A 1.128(4) .121(3) .428(2)
 H8E 1.071(4) .283(3) .538(2)
 H9A 1.050(4) .408(2) .381(2)
 H9E 1.301(4) .363(3) .399(2)