#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/56/2005600.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_2005600 _publ_section_title ; 2,2-Dimethyl-6-nitro-3,4-dihydro-2H-benzo[b]pyran-4-one O-Benzoyloxime ; _journal_name_full 'Acta Crystallographica C' _journal_page_first 2920 _journal_page_last 2922 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'C18 H16 N2 O5' _chemical_formula_moiety 'C9 H5 O, N O2, C2 H6, C7 H5 N O2' _chemical_formula_sum 'C18 H16 N2 O5' _chemical_formula_weight 340.3 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.40(3) _cell_angle_beta 102.92(3) _cell_angle_gamma 95.16(3) _cell_formula_units_Z 2 _cell_length_a 7.0320(10) _cell_length_b 10.667(2) _cell_length_c 11.879(2) _cell_measurement_temperature 293 _cell_volume 839.3(2) _exptl_crystal_density_diffrn 1.347 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2005600 loop_ _symmetry_equiv_pos_as_xyz x,y,z '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 .4307(6) .7354(3) .7698(3) .054(2) C2 .2578(6) .6907(3) .6608(3) .059(2) C3 .2778(5) .5633(3) .5850(3) .045(2) C4 .3237(5) .3358(3) .5972(3) .052(2) C5 .3882(6) .2513(3) .6651(4) .055(2) C6 .4775(6) .2916(4) .7842(4) .059(2) C7 .5025(6) .4204(4) .8386(3) .056(2) C8 .4356(5) .5089(4) .7733(3) .049(2) C9 .3485(5) .4678(3) .6516(3) .042(2) C10 .6193(6) .7679(4) .7365(4) .075(2) C11 .3884(8) .8456(4) .8597(4) .096(2) C12 .1011(5) .5796(4) .2959(3) .051(2) C13 .0532(5) .6868(4) .2399(3) .050(2) C14 -.0258(6) .6526(4) .1182(3) .067(2) C15 -.0701(7) .7458(6) .0568(4) .090(3) C16 -.0386(7) .8731(6) .1169(5) .091(3) C17 .0376(6) .9088(4) .2380(4) .078(2) C18 .0838(5) .8147(4) .2995(3) .058(2) O1 .4583(4) .6332(2) .8352(2) .061(1) O2 .2716(7) .0795(3) .5016(3) .138(2) O3 .4050(5) .0370(3) .6661(3) .109(2) O4 .1695(3) .6249(2) .4180(2) .054(1) O5 .0849(4) .4682(3) .2460(2) .068(1) N1 .2352(4) .5235(3) .4715(3) .050(1) N2 .3518(6) .1115(3) .6054(4) .082(2) H2A .2503 .7541 .6142 .080 H2B .1390 .6809 .6872 .080 H4 .2627 .3044 .5137 .080 H6 .5215 .2296 .8284 .080 H7 .5655 .4507 .9219 .080 H10A .6068 .8348 .6938 .080 H10B .6472 .6915 .6870 .080 H10C .7250 .7972 .8072 .080 H11A .3694 .9194 .8264 .080 H11B .4967 .8693 .9293 .080 H11C .2707 .8173 .8810 .080 H14 -.0510 .5625 .0772 .080 H15 -.1216 .7215 -.0280 .080 H16 -.0688 .9380 .0733 .080 H17 .0569 .9985 .2796 .080 H18 .1378 .8382 .3841 .080