#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005691.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_2005691
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2791
_journal_page_last 	2793
_publ_section_title
;
A Pyridine-2,6(1H,3H)-dione Alkaloid
;
_chemical_formula_iupac 	'C10 H13 N O5'
_chemical_formula_sum 	'C10 H13 N O5'
_chemical_formula_weight 	227.22
_symmetry_cell_setting 	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 'x,1/2-y,1/2+z'
 '-x,-y,-z'
 '-x,1/2+y,1/2-z'
_cell_length_a 	8.5879(7)
_cell_length_b 	17.4610(8)
_cell_length_c 	7.893(1)
_cell_angle_alpha 	90.
_cell_angle_beta 	113.82(1)
_cell_angle_gamma 	90.
_cell_volume 	1082.8(3)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.394
_cell_measurement_temperature 	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_b_iso_or_equiv
 O(1) .8422(2) .2663(1) .9489(3) 3.78(5)
 O(2) .6251(2) .1862(1) .6082(2) 3.18(4)
 O(3) .6757(2) .0228(1) .6788(3) 3.45(5)
 O(4) 1.2283(2) .1216(1) .8429(3) 5.08(6)
 O(5) .8699(2) .1052(1) 1.1448(3) 4.25(5)
 N(1) 1.0340(3) .1964(1) .8893(3) 2.89(5)
 C(2) .8750(3) .2082(2) .8846(3) 2.67(6)
 C(3) .7317(3) .1506(2) .7807(3) 2.38(5)
 C(4) .7992(3) .0762(2) .7416(4) 2.63(6)
 C(5) .9594(3) .0673(2) .7605(4) 3.10(6)
 C(6) 1.0827(3) .1281(2) .8306(4) 3.19(6)
 C(7) .6196(3) .1391(2) .8859(4) 2.66(6)
 C(8) .7152(3) .1093(2) 1.0794(4) 3.07(6)
 C(9) .6152(4) .0865(2) 1.1862(4) 4.98(8)
 C(10) 1.1618(4) .2571(2) .9660(5) 4.42(8)
 C(11) .7226(4) -.0516(2) .6326(5) 4.09(8)
 HO(2) .678(5) .197(2) .532(5) 4.0
 H(5) .996(5) .025(2) .712(5) 4.0
 H(7') .533(5) .103(2) .820(5) 4.0
 H(7) .564(5) .187(2) .889(5) 4.0
 H(9) .675(5) .083(2) 1.317(5) 4.0
 H(9') .528(5) .118(2) 1.177(5) 4.0
 H(9") .563(5) .041(2) 1.153(5) 4.0
 H(10) 1.246(5) .251(2) .911(5) 4.0
 H(10') 1.103(5) .302(2) .943(5) 4.0
 H(10") 1.207(5) .258(2) 1.104(5) 4.0
 H(11') .762(5) -.049(2) .518(5) 4.0
 H(11") .801(5) -.077(2) .755(5) 4.0
 H(11) .612(5) -.084(2) .596(5) 4.0
_cod_database_code 2005691