#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004996.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_2004996 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1516 _journal_page_last 1520 _publ_section_title ; Four \w-Phthalimidoaliphatic Peracids ; _chemical_formula_moiety 'C13 H13 N1 O5' _chemical_formula_sum 'C13 H13 N O5' _chemical_formula_weight 263.24 _symmetry_cell_setting monoclinic _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_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.7773(10) _cell_length_b 4.7222(10) _cell_length_c 19.935(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.22(2) _cell_angle_gamma 90.00 _cell_volume 631.5(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.385 _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 0.9699(6) -0.1681(11) 0.2068(2) 0.0571(13) O8 1 1.1739(6) -0.1546(11) 0.1239(2) 0.0784(14) O7 1 0.7138(6) -0.0776(14) 0.2678(2) 0.095(2) O130 1 1.7588(7) -0.5699(12) 0.4191(2) 0.097(2) O131 1 1.7438(6) -0.2359(9) 0.4971(2) 0.0700(13) O132 1 1.9133(6) -0.3809(11) 0.5341(2) 0.0884(15) C6 1 0.7335(7) 0.1531(13) 0.1609(3) 0.0546(15) C5 1 0.5736(7) 0.3306(16) 0.1466(3) 0.068(2) H2 1 0.4788(7) 0.3459(16) 0.1758(3) 0.064(8) C4 1 0.5570(8) 0.4880(15) 0.0868(3) 0.069(2) H3 1 0.4510(8) 0.6129(15) 0.0763(3) 0.064(8) C3 1 0.6959(8) 0.4597(15) 0.0436(3) 0.067(2) H4 1 0.6808(8) 0.5640(15) 0.0036(3) 0.064(8) C2 1 0.8574(8) 0.2807(13) 0.0578(3) 0.060(2) H5 1 0.9519(8) 0.2642(13) 0.0284(3) 0.064(8) C1 1 0.8733(7) 0.1271(13) 0.1172(3) 0.0478(13) C8 1 1.0252(8) -0.0747(14) 0.1460(3) 0.058(2) C7 1 0.7948(8) -0.0348(15) 0.2196(3) 0.062(2) C9 1 1.0874(9) -0.3570(15) 0.2546(3) 0.065(2) H9A 1 1.1607(9) -0.4882(15) 0.2300(3) 0.086(15) H9B 1 0.9988(9) -0.4663(15) 0.2788(3) 0.086(15) C10 1 1.2326(8) -0.1932(13) 0.3051(3) 0.060(2) H10A 1 1.3065(8) -0.0621(13) 0.2807(3) 0.084(15) H10B 1 1.1581(8) -0.0829(13) 0.3340(3) 0.084(15) C11 1 1.3787(8) -0.3814(14) 0.3491(3) 0.061(2) H11A 1 1.3060(8) -0.5189(14) 0.3722(3) 0.058(11) H11B 1 1.4598(8) -0.4837(14) 0.3209(3) 0.058(11) C12 1 1.5112(7) -0.2081(14) 0.4006(3) 0.061(2) H12A 1 1.5624(7) -0.0485(14) 0.3778(3) 0.112(18) H12B 1 1.4315(7) -0.1331(14) 0.4333(3) 0.112(18) C13 1 1.6832(9) -0.3686(15) 0.4379(3) 0.0578(15)