#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004997.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_2004997 _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 'C14 H15 N O5' _chemical_formula_sum 'C14 H15 N O5' _chemical_formula_weight 277.27 _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 19.028(5) _cell_length_b 4.5724(10) _cell_length_c 15.517(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.16(3) _cell_angle_gamma 90.00 _cell_volume 1350.0(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.364 _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 N1 1 0.2001(2) 0.1213(8) 0.7388(2) 0.0450(9) O7 1 0.1195(2) 0.2973(8) 0.8371(2) 0.0710(11) O8 1 0.2579(2) 0.0208(8) 0.6127(2) 0.0850(12) O140 1 0.47793(15) 0.2644(8) 1.1141(2) 0.0631(10) O141 1 0.41745(14) -0.0443(7) 1.1994(2) 0.0585(9) O142 1 0.45308(15) 0.1065(7) 1.2702(2) 0.0658(10) C1 1 0.1582(2) 0.3553(10) 0.6183(2) 0.0453(11) C2 1 0.1456(2) 0.4564(12) 0.5364(3) 0.0659(15) H2 1 0.1731(2) 0.3967(12) 0.4902(3) 0.082(8) C3 1 0.0905(3) 0.6499(12) 0.5248(3) 0.073(2) H3 1 0.0814(3) 0.7247(12) 0.4702(3) 0.082(8) C4 1 0.0491(2) 0.7328(12) 0.5924(3) 0.0685(14) H4 1 0.0124(2) 0.8635(12) 0.5830(3) 0.082(8) C5 1 0.0609(2) 0.6259(11) 0.6745(3) 0.0588(13) H5 1 0.0322(2) 0.6789(11) 0.7204(3) 0.082(8) C6 1 0.1165(2) 0.4383(10) 0.6857(2) 0.0438(12) C7 1 0.1425(2) 0.2853(11) 0.7638(3) 0.0488(12) C8 1 0.2124(2) 0.1486(11) 0.6512(3) 0.0525(13) C9 1 0.2412(2) -0.0620(10) 0.7971(3) 0.0541(13) H9A 1 0.2670(2) -0.2049(10) 0.7635(3) 0.044(8) H9B 1 0.2094(2) -0.1676(10) 0.8347(3) 0.044(8) C10 1 0.2923(2) 0.1105(10) 0.8514(2) 0.0495(12) H10A 1 0.2671(2) 0.2629(10) 0.8820(2) 0.068(10) H10B 1 0.3265(2) 0.2038(10) 0.8142(2) 0.068(10) C11 1 0.3303(2) -0.0827(10) 0.9161(2) 0.0491(12) H11A 1 0.3613(2) -0.2148(10) 0.8854(2) 0.074(11) H11B 1 0.2960(2) -0.2001(10) 0.9467(2) 0.074(11) C12 1 0.3732(2) 0.0931(10) 0.9809(2) 0.0499(12) H12A 1 0.4120(2) 0.1875(10) 0.9516(2) 0.067(10) H12B 1 0.3438(2) 0.2444(10) 1.0059(2) 0.067(10) C13 1 0.4015(2) -0.1016(11) 1.0521(2) 0.0534(13) H13A 1 0.3631(2) -0.2137(11) 1.0763(2) 0.090(12) H13B 1 0.4348(2) -0.2388(11) 1.0275(2) 0.090(12) C14 1 0.4371(2) 0.0659(11) 1.1229(3) 0.0487(12)