#------------------------------------------------------------------------------ #$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