#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000444.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_2000444
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1985
_journal_page_last  1988
loop_
_publ_author_name
 'Vaughan, K.'
 'Cameron, L.M.'
 'Christie, S.'
 'Zaworotko, M.J.'
_chemical_formula_sum  'C10 H13 N3 O3'
_chemical_formula_weight  223.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  5.5055(13)
_cell_length_b  25.201(3)
_cell_length_c  8.1241(19)
_cell_angle_alpha  90.
_cell_angle_beta  100.434(11)
_cell_angle_gamma  90.
_cell_volume  1108.5
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.34
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  472
_exptl_absorpt_coefficient_mu  0.09
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.70926
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O(1) .8705(4) .85919(9) 1.7009(3)
 O(2) 1.1266(4) .81044(9) 1.5749(3)
 O(3) .3164(4) .94548(9) .6393(3)
 N(1) .5085(5) .91827(11) .9296(3)
 N(2) .2988(5) .94732(10) .9143(3)
 N(3) .2159(5) .95955(10) .7617(3)
 C(1) .6133(6) .90004(12) 1.0883(4)
 C(2) .5079(6) .91192(12) 1.2270(4)
 C(3) .6180(6) .89372(13) 1.3832(4)
 C(4) .8328(6) .86365(12) 1.4042(4)
 C(5) .9361(6) .85196(12) 1.2643(4)
 C(6) .8284(6) .87000(13) 1.1068(4)
 C(7) .9410(6) .84557(13) 1.5742(4)
 C(8) 1.2418(7) .79028(13) 1.7382(4)
 C(9) 1.4411(6) .75254(16) 1.7085(5)
 C(10) -.0118(6) .99109(13) .7298(4)
 H(N) .565(5) .9089(12) .831(4)
 H(2) .337 .936 1.212
 H(3) .536 .902 1.494
 H(5) 1.106 .828 1.281
 H(6) .910 .861 .996
 H(8A) 1.320 .823 1.822
 H(8B) 1.108 .769 1.800
 H(9A) 1.534 .742 1.827
 H(9B) 1.579 .765 1.650
 H(9C) 1.311 .718 1.617
 H(10A) -.060 .999 .852
 H(10B) -.147 .971 .644
 H(10C) .011 1.028 .644