data_2000235
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2226
_journal_page_last  2227
loop_
_publ_author_name
 'Prince, P.'
 'Fronczek, F.R.'
 'Gandour, R.D.'
_chemical_formula_moiety  'C13 H12 O3'
_chemical_formula_sum  'C13 H12 O3'
_chemical_formula_weight  216.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  3.9886(2)
_cell_length_b  11.7995(9)
_cell_length_c  22.789(3)
_cell_angle_alpha  90
_cell_angle_beta  92.748(6)
_cell_angle_gamma  90
_cell_volume  1071.3(3)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.341
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  456
_exptl_absorpt_coefficient_mu  0.740
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54184
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O1 .9077(2) .27510(7) .97732(3)
 O2 .6552(3) .03412(8) .62804(4)
 O3 .4740(2) .20112(7) .65933(3)
 C1 .9335(3) .20401(9) .93029(4)
 C2 1.1031(3) .10130(10)
  .94361(5)
 C3 1.1396(3) .02214(9) .90138(5)
 C4 1.0125(3) .03970(9) .84306(5)
 C5 1.0421(3) -.04171(9) .79798(5)
 C6 .9171(3) -.02130(10)
  .74239(5)
 C7 .7544(3) .08261(9) .72871(4)
 C8 .7193(3) .16288(8) .77170(4)
 C9 .8458(3) .14379(8) .82972(4)
 C10 .8098(3) .22582(8) .87450(4)
 C11 .6256(3) .10072(9) .66735(5)
 C12 .7448(3) .38100(10)
  .96621(5)
 C13 .3368(4) .22430(10)
  .60103(5)
 H2 1.185(3) .0877(9) .9844(5)
 H3 1.257(4) -.0470(10)
    .9106(6)
 H5 1.154(3) -.1100(10)
    .8072(5)
 H6 .938(4) -.0760(10)
   .7132(6)
 H8 .602(3) .2320(10)
  .7621(5)
 H10 .689(3) .2973(9) .8662(5)
 H121 .745(3) .4200(10)
    1.0050(5)
 H122 .516(3) .3700(10)
    .9500(5)
 H123 .865(3) .4260(10)
    .9375(5)
 H131 .210(5) .2960(10)
    .6032(7)
 H132 .195(4) .1590(10)
    .5867(7)
 H133 .520(4) .2300(10)
    .5739(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
 O1 C1 1.3690(10)
 O1 C12 1.4250(10)
 O2 C11 1.2020(10)
 O3 C11 1.3390(10)
 O3 C13 1.4390(10)
 C1 C2 1.414(2)
 C1 C10 1.3660(10)
 C2 C3 1.354(2)
 C3 C4 1.415(2)
 C4 C5 1.416(2)
 C4 C9 1.4230(10)
 C5 C6 1.360(2)
 C6 C7 1.415(2)
 C7 C8 1.3750(10)
 C7 C11 1.4820(10)
 C8 C9 1.4110(10)
 C9 C10 1.4190(10)
 C2 H2 0.980(10)
 C3 H3 0.960(10)
 C5 H5 0.940(10)
 C6 H6 0.930(10)
 C8 H8 0.960(10)
 C10 H10 0.990(10)
 C12 H121 0.990(10)
 C12 H122 0.980(10)
 C12 H123 0.980(10)
 C13 H131 0.99(2)
 C13 H132 1.00(2)
 C13 H133 0.98(2)