#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004994.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_2004994 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 1516 _journal_page_last 1520 _publ_section_title ; Four \w-Phthalimidoaliphatic Peracids ; _chemical_formula_moiety 'C11 H9 N O5' _chemical_formula_sum 'C11 H9 N O5' _chemical_formula_weight 235.19 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 7.022(2) _cell_length_b 9.532(2) _cell_length_c 15.811(9) _cell_angle_alpha 90. _cell_angle_beta 99.03(3) _cell_angle_gamma 90. _cell_volume 1045.1(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.495 _cell_measurement_temperature 295(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O7 1 0.7323(6) -0.0754(5) 0.5163(3) 0.0855(15) O8 1 0.6521(7) 0.1869(5) 0.7469(2) 0.0830(14) O110 1 0.7614(7) -0.2222(5) 0.8737(3) 0.0827(14) O111 1 0.8585(7) -0.3778(6) 0.7891(3) 0.0914(15) O112 1 0.8343(10) -0.4636(6) 0.8551(4) 0.144(2) N1 1 0.6808(6) 0.0280(6) 0.6422(3) 0.0620(13) C1 1 0.7099(7) 0.2590(8) 0.6057(3) 0.061(2) C2 1 0.7133(8) 0.4038(8) 0.6032(4) 0.079(2) H2 1 0.6943(8) 0.4578(8) 0.6502(4) 0.090(11) C3 1 0.7458(9) 0.4638(9) 0.5287(5) 0.094(2) H3 1 0.7498(9) 0.5611(9) 0.5249(5) 0.090(11) C4 1 0.7725(10) 0.3865(11) 0.4600(5) 0.098(3) H4 1 0.7926(10) 0.4327(11) 0.4103(5) 0.090(11) C5 1 0.7710(9) 0.2413(10) 0.4604(4) 0.084(2) H5 1 0.7918(9) 0.1884(10) 0.4133(4) 0.090(11) C6 1 0.7363(8) 0.1803(8) 0.5360(4) 0.066(2) C7 1 0.7194(8) 0.0296(9) 0.5579(4) 0.071(2) C8 1 0.6763(7) 0.1640(6) 0.6753(4) 0.0590(15) C9 1 0.6548(8) -0.0992(7) 0.6904(4) 0.069(2) H9A 1 0.5974(8) -0.1715(7) 0.6513(4) 0.092(14) H9B 1 0.5672(8) -0.0801(7) 0.7307(4) 0.092(14) C10 1 0.8448(9) -0.1515(7) 0.7385(4) 0.076(2) H10A 1 0.9181(9) -0.1952(7) 0.6985(4) 0.134(21) H10B 1 0.9189(9) -0.0724(7) 0.7646(4) 0.134(21) C11 1 0.8163(8) -0.2546(9) 0.8063(5) 0.073(2)