data_2000824
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1051
_journal_page_last  1054
loop_
_publ_author_name
 'Yamaguchi, K.'
 'Matsumura, G.'
 'Tanno, M.'
 'Sueyoshi, S.'
 'Miyata, N.'
_chemical_formula_sum  'C9 H11 N3 O3'
_chemical_formula_weight  209.21
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_cell_length_a  14.2320(10)
_cell_length_b  14.2320(10)
_cell_length_c  10.169(4)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  2060.0(10)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.349
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  880
_exptl_absorpt_coefficient_mu  0.832
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 N(1) .8325(3) .7807(2) -.1467(4)
 C(2) .8361(3) .6802(3) -.1535(5)
 O(3) .8225(3) .6353(2) -.0528(3)
 N(4) .8568(3) .6439(3) -.2690(4)
 N(5) .8477(3) .8285(3) -.2602(4)
 O(6) .8461(3) .9137(2) -.2481(3)
 C(7) .8150(3) .8278(3) -.0232(4)
 C(8) .8880(3) .8461(3) .0608(5)
 C(9) .8709(3) .8879(3) .1816(5)
 C(10) .7800(3) .9117(3) .2153(5)
 C(11) .7066(3) .8960(3) .1278(5)
 C(12) .7236(3) .8531(3) .0084(5)
 O(13) .7545(2) .9512(2) .3329(3)
 C(14) .8239(4) .9555(4) .4349(6)
 C(15) .8635(6) .5435(5) -.2868(6)
 H(4) .862(4) .678(4) -.328(6)
 H(8) .948(4) .825(4) .038(6)
 H(9) .926(4) .905(4) .230(5)
 H(11) .640(4) .914(4) .152(6)
 H(12) .669(4) .836(4) -.053(5)
 H(14A) .854(4) .894(4) .451(5)
 H(14B) .879(4) .985(4) .402(5)
 H(14C) .783(4) .979(5) .511(7)
 H(15A) .881(4) .529(4) -.368(7)
 H(15B) .914(4) .514(4) -.237(7)
 H(15C) .823(6) .512(6) -.253(9)