#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011365.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_2011365 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e408 _journal_page_last e409 _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 ; loop_ _publ_author_name 'Kovalevsky, A. Yu.' 'Ponomarev, I. I.' 'Baranova, M. A.' _chemical_formula_moiety 'C18 H14 N2 O6' _chemical_formula_sum 'C18 H14 N2 O6' _chemical_formula_weight 354.31 _chemical_melting_point '271-273' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.8484(10) _cell_length_b 7.2348(14) _cell_length_c 16.806(3) _cell_angle_alpha 93.801(15) _cell_angle_beta 96.783(13) _cell_angle_gamma 105.321(13) _cell_volume 793.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 208(2) _exptl_crystal_density_diffrn 1.483 _diffrn_ambient_temperature 208(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 O1 .7447(2) .2485(2) -.08201(9) .0328(4) Uani d . 1 . O O2 1.0598(2) .3411(3) -.11130(9) .0413(5) Uani d . 1 . O O3 .2058(3) .4578(3) .36360(10) .0603(6) Uani d . 1 . O O4 -.0891(3) .3593(3) .29043(11) .0557(6) Uani d . 1 . O O5 .5763(3) -.1354(2) -.43977(9) .0453(5) Uani d . 1 . O O6 .9542(3) .0596(2) -.41253(9) .0437(5) Uani d . 1 . O N1 .4612(3) .0670(3) -.17394(11) .0305(5) Uani d . 1 . N N2 .0971(3) .3945(3) .29916(12) .0381(5) Uani d . 1 . N C1 .5129(4) -.0386(3) -.30661(13) .0338(6) Uani d . 1 . C H1 .3733(4) -.1055(3) -.31775(13) .041 Uiso calc R 1 . H C2 .6379(4) -.0404(3) -.36500(13) .0344(6) Uani d . 1 . C C3 .8467(4) .0640(3) -.34945(13) .0335(6) Uani d . 1 . C C4 .9265(4) .1582(3) -.27480(13) .0330(6) Uani d . 1 . C H4 1.0666(4) .2230(3) -.26351(13) .040 Uiso calc R 1 . H C5 .8005(3) .1586(3) -.21507(12) .0276(5) Uani d . 1 . C C6 .5930(3) .0627(3) -.23073(12) .0275(5) Uani d . 1 . C C7 .8853(3) .2568(3) -.13567(13) .0310(5) Uani d . 1 . C C8 .5399(3) .1592(3) -.10479(13) .0282(5) Uani d . 1 . C C9 .4198(4) .1803(3) -.04135(13) .0316(6) Uani d . 1 . C H9 .2794(4) .1160(3) -.05028(13) .038 Uiso calc R 1 . H C10 .4957(3) .2850(3) .02876(13) .0303(5) Uani d . 1 . C H10 .6361(3) .3491(3) .03605(13) .036 Uiso calc R 1 . H C11 .3845(3) .3117(3) .09609(12) .0278(5) Uani d . 1 . C C12 .1732(3) .2416(3) .09265(13) .0331(6) Uani d . 1 . C H12 .0943(3) .1761(3) .04442(13) .040 Uiso calc R 1 . H C13 .0783(3) .2665(3) .15876(14) .0329(6) Uani d . 1 . C H13 -.0640(3) .2173(3) .15631(14) .039 Uiso calc R 1 . H C14 .1962(3) .3651(3) .22857(13) .0297(5) Uani d . 1 . C C15 .4043(4) .4386(3) .23412(14) .0354(6) Uani d . 1 . C H15 .4816(4) .5052(3) .28244(14) .042 Uiso calc R 1 . H C16 .4979(3) .4131(3) .16744(13) .0330(6) Uani d . 1 . C H16 .6400(3) .4649(3) .17020(13) .040 Uiso calc R 1 . H C17 .3690(4) -.2523(4) -.45761(15) .0551(8) Uani d . 1 . C H17A .3468(9) -.319(2) -.5112(5) .083 Uiso calc R 1 . H H17B .2770(4) -.1711(5) -.4552(11) .083 Uiso calc R 1 . H H17C .3426(9) -.3455(18) -.4185(7) .083 Uiso calc R 1 . H C18 1.1432(4) .2031(4) -.4084(2) .0491(7) Uani d . 1 . C H18A 1.1928(14) .1998(18) -.4600(4) .074 Uiso calc R 1 . H H18B 1.2423(9) .1786(15) -.3672(8) .074 Uiso calc R 1 . H H18C 1.1236(7) .3289(4) -.3951(11) .074 Uiso calc R 1 . H 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 O1 .0263(9) .0445(10) .0257(8) .0067(7) .0067(7) -.0032(7) O2 .0279(10) .0609(12) .0303(9) .0067(8) .0030(7) -.0060(8) O3 .0634(13) .087(2) .0282(10) .0221(11) .0057(9) -.0117(10) O4 .0407(12) .0661(13) .0532(12) -.0012(9) .0242(9) -.0118(10) O5 .0489(11) .0476(11) .0276(9) -.0054(8) .0092(8) -.0091(8) O6 .0435(11) .0498(11) .0316(9) -.0009(8) .0173(8) -.0069(8) N1 .0298(11) .0326(11) .0280(10) .0056(8) .0071(8) .0013(8) N2 .0418(14) .0375(12) .0339(12) .0071(10) .0133(10) -.0019(9) C1 .0348(14) .0322(14) .0303(13) .0012(10) .0068(11) .0038(10) C2 .0429(15) .0302(13) .0261(13) .0028(11) .0068(11) .0001(10) C3 .0412(15) .0347(14) .0254(13) .0083(11) .0136(11) .0019(10) C4 .0306(13) .0350(13) .0317(13) .0056(10) .0075(10) -.0003(10) C5 .0309(13) .0282(12) .0245(12) .0085(10) .0055(10) .0034(9) C6 .0335(14) .0263(12) .0227(12) .0074(10) .0060(10) .0026(9) C7 .0305(14) .0365(13) .0282(12) .0109(11) .0075(10) .0044(10) C8 .0264(13) .0310(13) .0276(12) .0081(10) .0044(10) .0029(10) C9 .0297(13) .0324(13) .0323(13) .0060(10) .0089(10) .0029(10) C10 .0291(13) .0309(13) .0312(12) .0081(10) .0068(10) .0034(10) C11 .0319(13) .0269(12) .0253(12) .0088(10) .0052(10) .0028(10) C12 .0306(13) .0378(14) .0273(12) .0052(10) .0032(10) -.0035(10) C13 .0264(13) .0343(13) .0339(13) .0023(10) .0056(10) -.0037(10) C14 .0357(14) .0279(12) .0275(12) .0091(10) .0125(10) .0012(9) C15 .0338(14) .0381(14) .0295(13) .0052(11) .0002(10) -.0035(11) C16 .0275(13) .0390(14) .0313(13) .0064(10) .0071(10) .0013(11) C17 .055(2) .058(2) .0337(15) -.0121(14) .0043(13) -.0096(13) C18 .039(2) .058(2) .043(2) -.0022(13) .0192(12) -.0081(13) 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 O1 C8 . 1.376(2) ? O1 C7 . 1.387(3) ? O2 C7 . 1.198(3) ? O3 N2 . 1.225(3) ? O4 N2 . 1.222(2) ? O5 C2 . 1.355(3) ? O5 C17 . 1.433(3) ? O6 C3 . 1.363(3) ? O6 C18 . 1.420(3) ? N1 C8 . 1.283(3) ? N1 C6 . 1.393(3) ? N2 C14 . 1.465(3) ? C1 C2 . 1.378(3) ? C1 C6 . 1.401(3) ? C2 C3 . 1.413(3) ? C3 C4 . 1.366(3) ? C4 C5 . 1.399(3) ? C5 C6 . 1.392(3) ? C5 C7 . 1.448(3) ? C8 C9 . 1.445(3) ? C9 C10 . 1.327(3) ? C10 C11 . 1.466(3) ? C11 C16 . 1.393(3) ? C11 C12 . 1.394(3) ? C12 C13 . 1.377(3) ? C13 C14 . 1.378(3) ? C14 C15 . 1.373(3) ? C15 C16 . 1.380(3) ? _cod_database_code 2011365