#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000178.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_2000178
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2384
_journal_page_last  2386
loop_
_publ_author_name
 'De, A.'
 'Kitagawa, Y.'
_chemical_formula_sum  'C10 H11 N1 O3'
_chemical_formula_weight  193.20
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_cell_length_a  10.1860(10)
_cell_length_b  11.4940(10)
_cell_length_c  8.5350(10)
_cell_angle_alpha  90
_cell_angle_beta  99.710(8)
_cell_angle_gamma  90
_cell_volume  984.9(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.303
_exptl_crystal_density_meas  1.31
_exptl_crystal_F_000  408
_exptl_absorpt_coefficient_mu  0.77
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.5418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O(1) .1067(2) .9084(2) .1504(3) .0499(8)
 O(2) .3887(2) .8874(2) .1435(3) .0491(8)
 O(3) .2838(2) .7113(2) .0601(3) .0512(8)
 N(1) .1286(3) .9524(3) -.1067(3) .0467(10)
 C(1) .1644(3) .9008(3) .0358(4) .0407(10)
 C(2) .2955(3) .8303(3) .0304(4) .0402(10)
 C(3) .3122(3) .8455(3) -.1409(4) .0436(11)
 C(4) .4020(4) .7983(4) -.2271(5) .0626(17)
 C(5) .3934(5) .8303(4) -.3849(5) .0777(17)
 C(6) .2973(5) .9067(4) -.4552(5) .0718(19)
 C(7) .2027(4) .9542(4) -.3716(5) .0570(14)
 C(8) .2134(3) .9206(3) -.2144(4) .0437(11)
 C(9) .5254(4) .8538(5) .1466(7) .072(2)
 C(10) .2737(6) .6802(4) .2203(6) .0677(19)
 H(N1) .059(3) .996(3) -.129(4) ?
 H(4) .469(4) .751(3) -.176(4) ?
 H(5) .462(5) .793(4) -.444(5) ?
 H(6) .283(5) .933(4) -.556(6) ?
 H(7) .139(3) 1.015(3) -.413(4) ?
 H(9)1 .574(4) .888(4) .252(5) ?
 H(9)2 .531(4) .769(4) .148(5) ?
 H(9)3 .565(5) .883(4) .060(6) ?
 H(10)1 .260(5) .606(4) .226(5) ?
 H(10)2 .377(5) .679(4) .315(6) ?
 H(10)3 .229(5) .713(4) .268(6) ?