#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000478.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_2000478
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  2047
_journal_page_last  2049
loop_
_publ_author_name
 'Okabe, N.'
 'Kisaichi, H.'
_chemical_formula_sum  'C7 H7 N3 O1'
_chemical_formula_weight  149.15
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  5.187(3)
_cell_length_b  14.362(5)
_cell_length_c  19.845(4)
_cell_angle_alpha  90.
_cell_angle_beta  93.42(4)
_cell_angle_gamma  90.
_cell_volume  1476.0(10)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.342
_exptl_crystal_density_meas  1.341
_exptl_crystal_F_000  624
_exptl_absorpt_coefficient_mu  0.751
_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
 O(1) .6614(4) -.0181(2) .57870(10)
 O(1') .8515(4) .1753(2) .47600(10)
 N(1) .6221(4) .1162(2) .66640(10)
 N(1') .9297(5) .3250(2) .54960(10)
 N(2) .8390(4) .1063(2) .64430(10)
 N(2') .7030(4) .3116(2) .52800(10)
 N(3) 1.0945(4) .0032(2) .59130(10)
 N(3') .4272(4) .1934(2) .49370(10)
 C(1) .6000(5) .1961(2) .7088(2)
 C(1') .9738(6) .4145(2) .5797(2)
 C(2) .7709(6) .2704(3) .7099(2)
 C(2') .8112(6) .4900(3) .5677(2)
 C(3) .7363(6) .3437(3) .7530(2)
 C(3') .8754(7) .5742(3) .5976(2)
 C(4) .5379(7) .3428(3) .7963(2)
 C(4') 1.0934(7) .5823(3) .6405(2)
 C(5) .3661(6) .2690(3) .7952(2)
 C(5') 1.2517(6) .5069(3) .6532(2)
 C(6) .3934(6) .1961(3) .7502(2)
 C(6') 1.1955(6) .4228(3) .6216(2)
 C(7) .8520(6) .0235(2) .6010(2)
 C(7') .6734(6) .2194(2) .4964(2)
 H(2) .9153 .2602 .6783
 H(2') .6359 .4775 .5323
 H(3) .8644 .4010 .7501
 H(3A) 1.2320 .0357 .6132
 H(3B) 1.1412 -.0521 .5646
 H(3') .7659 .6294 .5792
 H(3A') .2894 .2338 .5151
 H(3B') .3737 .1343 .4705
 H(4) .4890 .3939 .8317
 H(4') 1.1369 .6503 .6482
 H(5) .1719 .2680 .8260
 H(5') 1.4495 .5305 .6828
 H(6) .2927 .1384 .7519
 H(6') 1.3107 .3599 .6335