#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2000054.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_2000054 _chemical_formula_sum 'C9 H12 N2 O5' _journal_volume 58 _journal_year 2002 _journal_page_first o256 _journal_name_full 'Acta Crystallogr.,Sect.E(Struct.Rep.Online)' _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name "M.-T.Averbuch-Pouchot" "A.Durif" "A.Renard" "M.Kotera" "J.Lhomme" _chemical_melting_point 487 _cell_volume 467.065 _exptl_crystal_colour 'colorless' _exptl_crystal_density_diffrn 1.623 _diffrn_ambient_temperature 293.0 _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_gt 0.0386 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 7.467(2) _cell_length_b 6.802(1) _cell_length_c 9.673(3) _cell_angle_alpha 90 _cell_angle_beta 108.07(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.7824(1) 0.35380 0.6125(1) O2 O 0.5675(2) -0.2227(2) 0.7783(2) O3 O -0.0661(2) -0.2172(2) 0.6421(1) O4 O 0.2232(2) 0.3681(2) 0.7248(2) O5 O 0.7784(2) 0.5336(2) 1.0048(1) N1 N 0.2531(2) -0.2161(2) 0.7162(1) N2 N 0.0841(2) 0.0764(2) 0.6633(1) C1 C 0.5145(2) 0.1639(2) 0.6213(1) C2 C 0.6546(2) 0.3235(2) 0.6934(1) C3 C 0.7449(2) 0.2422(2) 0.8470(1) C4 C 0.5742(2) 0.1718(2) 0.8875(1) C5 C 0.4305(2) 0.0959(2) 0.7430(1) C6 C 0.4234(2) -0.1261(2) 0.7470(2) C7 C 0.0810(2) -0.1249(2) 0.6717(1) C8 C 0.2408(2) 0.1914(2) 0.7133(2) C9 C 0.8744(2) 0.3826(3) 0.9555(1) H1 H 0.41860 0.21480 0.54000 H2 H 0.57610 0.05780 0.59080 H3 H 0.58960 0.44230 0.69790 H4 H 0.83820 0.44520 0.63660 H5 H 0.81680 0.12980 0.83940 H6 H 0.60880 0.06870 0.95690 H7 H 0.52130 0.27720 0.92630 H8 H 0.25800 -0.34280 0.71910 H9 H -0.02120 0.13520 0.64830 H10 H 0.95710 0.44210 0.91040 H11 H 0.94570 0.30870 1.03740 H12 H 0.72030 0.59780 0.93430 _cod_database_code 2000054