#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011363.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_2011363 loop_ _publ_author_name 'Kovalevsky, A. Yu.' 'Ponomarev, I. I.' 'Baranova, M. A.' _publ_section_title ; 2-[2-(5-Nitro-2-thienyl)ethenyl]-4H-3,1-benzoxazine-4-one, 2-[2-(4-nitrophenyl)ethenyl]-4H-3,1-benzoxazine-4-one and 6,7-dimethoxy-2-[2-(4-nitrophenyl)ethenyl]-4H-3,1-benzoxazine-4-one ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first e408 _journal_page_last e409 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C14 H8 N2 O4 S' _chemical_formula_sum 'C14 H8 N2 O4 S' _chemical_formula_weight 300.28 _chemical_melting_point 218.0(10) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.0127(11) _cell_length_b 12.524(2) _cell_length_c 14.477(3) _cell_measurement_temperature 293(2) _cell_volume 1271.5(4) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.569 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 The following automatic conversions were performed: '_chemical_melting_point' value '217-219' was changed to '218.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2011363 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 .0509(5) .0373(4) .0424(4) .0070(5) .0018(5) .0022(5) O1 .044(2) .0402(13) .0344(12) .0086(12) .0038(12) .0006(11) O2 .075(2) .0452(15) .0459(15) .024(2) -.0012(15) -.0048(13) O4 .086(2) .0522(15) .051(2) -.0052(15) -.022(2) .0102(15) O3 .107(3) .072(2) .043(2) .003(2) .003(2) -.010(2) N1 .050(2) .035(2) .042(2) .0009(15) -.0001(14) .0012(14) N2 .059(2) .051(2) .039(2) -.012(2) -.004(2) .002(2) C1 .045(2) .040(2) .043(2) .003(2) .002(2) -.012(2) C2 .044(2) .053(2) .031(2) -.004(2) .002(2) -.009(2) C3 .043(2) .050(2) .039(2) -.005(2) -.002(2) .004(2) C4 .038(2) .039(2) .035(2) -.001(2) -.005(2) .000(2) C5 .029(2) .036(2) .035(2) -.0014(14) -.001(2) .0026(14) C6 .035(2) .032(2) .034(2) -.0038(14) -.002(2) .003(2) C7 .036(2) .037(2) .035(2) .005(2) .003(2) .0018(15) C8 .035(2) .033(2) .042(2) -.001(2) -.004(2) .003(2) C9 .048(2) .033(2) .042(2) .001(2) .000(2) .004(2) C10 .037(2) .041(2) .042(2) .006(2) .002(2) .004(2) C11 .041(2) .038(2) .036(2) .000(2) -.002(2) .0031(15) C12 .059(3) .037(2) .037(2) .006(2) -.003(2) -.001(2) C13 .052(2) .035(2) .047(2) .004(2) .001(2) .006(2) C14 .044(2) .037(2) .040(2) -.002(2) -.003(2) .006(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 -.00976(15) .71741(8) .75978(9) .0436(2) Uani d . 1 . S O1 -.1099(4) .8751(2) .4286(2) .0397(6) Uani d . 1 . O O2 -.2030(5) 1.0363(2) .3868(2) .0553(8) Uani d . 1 . O O4 .1771(5) .5081(2) .9293(2) .0632(9) Uani d . 1 . O O3 .0302(6) .6583(3) .9510(2) .0740(11) Uani d . 1 . O N1 .0093(5) .7465(3) .3241(3) .0423(8) Uani d . 1 . N N2 .0923(6) .5873(3) .9010(2) .0496(9) Uani d . 1 . N C1 .0208(5) .7867(3) .1615(3) .0423(9) Uani d . 1 . C H1 .0701(5) .7191(3) .1498(3) .051 Uiso calc R 1 . H C2 -.0104(6) .8572(3) .0898(3) .0426(9) Uani d . 1 . C H2 .0188(6) .8363(3) .0298(3) .051 Uiso calc R 1 . H C3 -.0839(6) .9577(3) .1050(3) .0440(9) Uani d . 1 . C H3 -.1041(6) 1.0038(3) .0557(3) .053 Uiso calc R 1 . H C4 -.1273(5) .9897(3) .1937(2) .0375(8) Uani d . 1 . C H4 -.1766(5) 1.0576(3) .2043(2) .045 Uiso calc R 1 . H C5 -.0969(5) .9198(3) .2678(3) .0334(7) Uani d . 1 . C C6 -.0217(5) .8175(3) .2509(3) .0338(8) Uani d . 1 . C C7 -.1409(5) .9522(3) .3621(2) .0361(8) Uani d . 1 . C C8 -.0334(5) .7779(3) .4047(3) .0366(9) Uani d . 1 . C C9 -.0006(5) .7100(3) .4854(3) .0407(9) Uani d . 1 . C H9 .0453(5) .6414(3) .4747(3) .049 Uiso calc R 1 . H C10 -.0307(5) .7378(3) .5721(3) .0402(9) Uani d . 1 . C H10 -.0790(5) .8056(3) .5840(3) .048 Uiso calc R 1 . H C11 .0081(5) .6677(3) .6499(3) .0383(8) Uani d . 1 . C C12 .0693(6) .5631(3) .6504(3) .0441(10) Uani d . 1 . C H12 .0867(6) .5226(3) .5971(3) .053 Uiso calc R 1 . H C13 .1025(6) .5244(3) .7394(3) .0448(9) Uani d . 1 . C H13 .1435(6) .4554(3) .7524(3) .054 Uiso calc R 1 . H C14 .0680(5) .5992(3) .8039(3) .0401(9) Uani d . 1 . C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C14 . 1.702(4) ? S1 C11 . 1.712(4) ? O1 C8 . 1.374(4) ? O1 C7 . 1.381(4) ? O2 C7 . 1.195(4) ? O4 N2 . 1.228(4) ? O3 N2 . 1.227(5) ? N1 C8 . 1.267(5) ? N1 C6 . 1.400(5) ? N2 C14 . 1.423(5) ? C1 C2 . 1.380(6) ? C1 C6 . 1.384(5) ? C2 C3 . 1.379(6) ? C3 C4 . 1.378(5) ? C4 C5 . 1.401(5) ? C5 C6 . 1.407(5) ? C5 C7 . 1.457(5) ? C8 C9 . 1.464(5) ? C9 C10 . 1.320(6) ? C10 C11 . 1.455(5) ? C11 C12 . 1.379(5) ? C12 C13 . 1.396(5) ? C13 C14 . 1.345(5) ?