data_2000195
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2484
_journal_page_last  2485
loop_
_publ_author_name
 'Bedford, R.B.'
 'Chaloner, P.A.'
 'Hitchcock, P.B.'
_chemical_formula_sum  'C8 H9 N1 O1'
_chemical_formula_weight  135.2
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_cell_length_a  9.665(2)
_cell_length_b  7.9810(10)
_cell_length_c  19.071(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1471.0
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.22
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  576
_exptl_absorpt_coefficient_mu  0.08
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O .2539(2) .1193(3) .46050(10)   .0650(10)
 N .3712(2) .1962(3) .46590(10)   .0500(10)
 C1 .4147(3) .2879(4) .40260(10)    .064(2)
 C2 .4478(3) .1985(4) .52180(10)    .0490(10)
 C3 .4168(3) .1246(3) .58880(10)    .0460(10)
 C4 .3035(3) .0220(3) .60360(10)    .0520(10)
 C5 .2812(3) -.0361(4) .67100(10)     .061(2)
 C6 .3716(4) .0047(4) .72450(10)    .065(2)
 C7 .4850(3) .1027(4) .71040(10)    .064(2)
 C8 .5093(3) .1612(4) .64360(10)    .054(2)
 H1a .344(3) .385(4) .3940(10)  ?
 H1b .403(3) .216(4) .3650(10)  ?
 H1c .506(4) .334(5) .405(2) ?
 H2 .530(3) .261(3) .5160(10)    ?
 H4 .245(3) -.006(3) .5670(10)  ?
 H5 .209(3) -.115(4) .6820(10)  ?
 H6 .354(3) -.035(3) .7720(10)  ?
 H7 .551(3) .129(4) .747(2) ?
 H8 .588(3) .234(3) .6330(10)    ?