#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011467.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_2011467 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e472 _journal_page_last e473 _publ_section_title ; 10-Ethyl-3-(4-methoxyphenyl)-1,2,4- triazolo[4',3':2,3]1,2,4-triazino[5,6-b]indole ; loop_ _publ_author_name 'Shaban, Mohammed A. E.' 'Morgaan, Ali, E. A.' 'Chun, Hyungphil' 'Bernal, Ivan' _chemical_formula_moiety 'C19 H16 N6 O' _chemical_formula_sum 'C19 H16 N6 O' _chemical_formula_weight 344.38 _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 9.420(3) _cell_length_b 9.805(4) _cell_length_c 11.228(6) _cell_angle_alpha 114.55(4) _cell_angle_beta 114.67(4) _cell_angle_gamma 91.03(3) _cell_volume 834.0(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.371 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 .2446(4) -.3329(3) -.3136(3) .0725(9) Uani d . 1 . O N1 -.1436(3) .6069(3) .1793(3) .0524(9) Uani d . 1 . N N2 -.3057(3) .3585(3) -.0108(3) .0503(9) Uani d . 1 . N N3 .0058(3) .2897(3) .0251(3) .0418(8) Uani d . 1 . N N4 -.1388(3) .1865(3) -.0751(3) .0417(8) Uani d . 1 . N N5 -.4024(4) .0917(4) -.1913(4) .0606(10) Uani d . 1 . N N6 -.3248(4) -.0222(3) -.2422(3) .0564(10) Uani d . 1 . N C1 .0214(4) .6701(4) .2675(4) .0471(11) Uani d . 1 . C C2 .0996(5) .8177(4) .3845(4) .0609(12) Uani d . 1 . C H2 .0429 .8903 .4136 .073 Uiso calc R 1 . H C3 .2644(5) .8511(5) .4547(4) .0660(13) Uani d . 1 . C H3 .3198 .9490 .5331 .079 Uiso calc R 1 . H C4 .3526(5) .7435(5) .4132(4) .0644(13) Uani d . 1 . C H4 .4643 .7706 .4643 .077 Uiso calc R 1 . H C5 .2740(4) .5973(4) .2964(4) .0534(11) Uani d . 1 . C H5 .3311 .5251 .2676 .064 Uiso calc R 1 . H C6 .1075(4) .5617(4) .2236(4) .0403(10) Uani d . 1 . C C7 -.0119(4) .4235(4) .1048(4) .0389(10) Uani d . 1 . C C8 -.1666(4) .4570(4) .0838(4) .0426(10) Uani d . 1 . C C9 -.2880(4) .2163(4) -.0908(4) .0493(11) Uani d . 1 . C C10 -.1707(4) .0326(4) -.1744(4) .0462(11) Uani d . 1 . C C11 -.0529(4) -.0537(4) -.2007(4) .0444(10) Uani d . 1 . C C12 .1101(4) .0048(4) -.1304(4) .0566(12) Uani d . 1 . C H12 .1518 .1070 -.0573 .068 Uiso calc R 1 . H C13 .2153(5) -.0829(4) -.1643(4) .0621(12) Uani d . 1 . C H13 .3250 -.0399 -.1151 .074 Uiso calc R 1 . H C14 .1534(5) -.2355(4) -.2728(4) .0543(12) Uani d . 1 . C C15 -.0082(5) -.2966(4) -.3430(4) .0634(13) Uani d . 1 . C H15 -.0495 -.3992 -.4151 .076 Uiso calc R 1 . H C16 -.1107(5) -.2080(4) -.3080(4) .0551(12) Uani d . 1 . C H16 -.2201 -.2518 -.3569 .066 Uiso calc R 1 . H C17 .4115(5) -.2754(5) -.2433(6) .091(2) Uani d . 1 . C H17A .4605 -.3557 -.2825 .136 Uiso calc R 1 . H H17B .4542 -.2398 -.1388 .136 Uiso calc R 1 . H H17C .4338 -.1914 -.2606 .136 Uiso calc R 1 . H C18 -.2738(5) .6873(5) .1877(5) .0790(15) Uani d . 1 . C H18A -.2421 .7915 .2055 .095 Uiso calc R 1 . H H18B -.3696 .6349 .0927 .095 Uiso calc R 1 . H C19 -.3139(6) .6951(6) .3044(5) .103(2) Uani d . 1 . C H19A -.3986 .7484 .3030 .154 Uiso calc R 1 . H H19B -.2207 .7493 .3994 .154 Uiso calc R 1 . H H19C -.3483 .5926 .2864 .154 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 .082(2) .049(2) .094(2) .021(2) .055(2) .026(2) N1 .041(2) .043(2) .063(2) .017(2) .027(2) .012(2) N2 .045(2) .042(2) .050(2) .008(2) .017(2) .013(2) N3 .039(2) .041(2) .038(2) .007(2) .013(2) .017(2) N4 .035(2) .035(2) .038(2) .000(2) .008(2) .012(2) N5 .048(2) .050(2) .062(2) .002(2) .016(2) .017(2) N6 .047(2) .041(2) .056(2) .001(2) .014(2) .011(2) C1 .044(2) .043(3) .045(3) .003(2) .022(2) .013(2) C2 .062(3) .043(3) .059(3) .012(2) .025(2) .011(2) C3 .066(3) .051(3) .045(3) -.005(2) .017(2) .001(2) C4 .051(3) .064(3) .051(3) .003(2) .013(2) .014(3) C5 .054(3) .040(3) .047(3) .006(2) .016(2) .011(2) C6 .038(2) .038(2) .030(2) .002(2) .010(2) .009(2) C7 .034(2) .041(3) .038(2) .008(2) .016(2) .016(2) C8 .045(3) .038(2) .042(3) .010(2) .021(2) .015(2) C9 .041(2) .050(3) .040(3) -.001(2) .011(2) .014(2) C10 .051(3) .032(2) .042(3) -.003(2) .014(2) .014(2) C11 .049(2) .035(2) .038(2) .004(2) .015(2) .013(2) C12 .055(3) .029(2) .058(3) .003(2) .014(2) .009(2) C13 .058(3) .045(3) .069(3) .011(2) .026(2) .018(3) C14 .065(3) .041(3) .058(3) .014(2) .031(2) .022(2) C15 .079(3) .032(2) .057(3) .006(2) .033(3) .002(2) C16 .058(3) .049(3) .044(3) .002(2) .019(2) .015(2) C17 .089(4) .065(3) .148(5) .029(3) .079(4) .051(3) C18 .079(3) .067(3) .075(4) .018(2) .027(3) .029(3) C19 .109(4) .127(5) .104(5) .039(3) .075(4) .054(4) 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 C14 . 1.363(4) yes O1 C17 . 1.405(4) yes N1 C8 . 1.357(4) yes N1 C1 . 1.396(4) yes N1 C18 . 1.485(4) yes N2 C8 . 1.311(4) yes N2 C9 . 1.368(4) yes N3 C7 . 1.307(4) yes N3 N4 . 1.368(4) yes N4 C10 . 1.384(4) yes N4 C9 . 1.394(4) yes N5 C9 . 1.311(4) yes N5 N6 . 1.398(4) yes N6 C10 . 1.298(4) yes C1 C2 . 1.392(5) no C1 C6 . 1.401(4) yes C2 C3 . 1.373(5) no C3 C4 . 1.402(5) no C4 C5 . 1.383(5) no C5 C6 . 1.386(4) no C6 C7 . 1.439(4) yes C7 C8 . 1.442(4) yes C10 C11 . 1.461(5) yes C11 C12 . 1.375(5) no C11 C16 . 1.394(4) no C12 C13 . 1.392(5) no C13 C14 . 1.387(5) no C14 C15 . 1.368(5) no C15 C16 . 1.380(5) no C18 C19 . 1.482(5) no