#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012123.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_2012123 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 982 _journal_page_last 984 _publ_section_title ; Thermal isomerization pathway of 1-(4-nitro-phenyl)-2-phenylimino-2,5-dihydro- 1H-pyrido[3,2-b]indole-3-carbonitrile discovered by laboratory powder data ; loop_ _publ_author_name 'Chernyshev, Vladimir V.' 'Tafeenko, Victor A.' 'Ryabova, Svetlana Yu.' 'Sonneveld, Eduard J.' 'Schenk, Hendrik' _chemical_formula_moiety 'C24 H15 N5 O2' _chemical_formula_sum 'C24 H15 N5 O2' _chemical_formula_weight 405.41 _chemical_melting_point '478-479' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' _cell_length_a 16.131(7) _cell_length_b 18.070(8) _cell_length_c 14.349(6) _cell_angle_alpha 90.00 _cell_angle_beta 91.95(2) _cell_angle_gamma 90.00 _cell_volume 4180(3) _cell_formula_units_Z 8 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.288 _diffrn_ambient_temperature 295(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 C1A .6297(17) .3683(15) -.1053(16) .051 Uiso d . 1 . C C2A .5794(15) .3154(14) -.152(2) .051 Uiso d . 1 . C C3A .5954(16) .2936(15) -.243(2) .051 Uiso d . 1 . C C4A .6635(17) .3232(15) -.2894(17) .051 Uiso d . 1 . C C5A .7130(16) .3759(14) -.2424(19) .051 Uiso d . 1 . C C6A .6971(17) .3983(14) -.151(2) .051 Uiso d . 1 . C N7A .7807(14) .4125(12) -.2717(15) .051 Uiso d . 1 . N C8A .7577(16) .4506(14) -.125(2) .051 Uiso d . 1 . C C9A .8081(16) .4582(13) -.202(2) .051 Uiso d . 1 . C N10A .7725(13) .4911(13) -.0446(16) .051 Uiso d . 1 . N C11A .8760(16) .5058(16) -.1996(19) .051 Uiso d . 1 . C C12A .8390(17) .5400(15) -.040(2) .051 Uiso d . 1 . C C13A .8910(17) .5474(14) -.118(2) .051 Uiso d . 1 . C C14A .7271(16) .4795(15) .033(2) .051 Uiso d . 1 . C C15A .6613(18) .5270(15) .053(2) .051 Uiso d . 1 . C C16A .6166(17) .5167(16) .135(2) .051 Uiso d . 1 . C C17A .6359(15) .4588(14) .1993(19) .051 Uiso d . 1 . C C18A .7042(17) .4115(15) .180(2) .051 Uiso d . 1 . C C19A .7489(16) .4231(15) .098(2) .051 Uiso d . 1 . C N20A .8560(13) .5674(12) .0406(16) .051 Uiso d . 1 . N C21A .9040(16) .6298(15) .055(2) .051 Uiso d . 1 . C C22A .8840(15) .6995(16) .0180(19) .051 Uiso d . 1 . C C23A .9348(18) .7613(15) .038(2) .051 Uiso d . 1 . C C24A 1.0061(16) .7534(14) .096(2) .051 Uiso d . 1 . C C25A 1.0261(16) .6836(15) .1333(19) .051 Uiso d . 1 . C C26A .9741(17) .6223(14) .114(2) .051 Uiso d . 1 . C N27A .5909(13) .4512(12) .2852(17) .051 Uiso d . 1 . N O28A .5345(11) .4958(9) .2931(11) .051 Uiso d . 1 . O O29A .6165(12) .4034(11) .3378(16) .051 Uiso d . 1 . O C30A .9694(15) .5758(13) -.1063(18) .051 Uiso d . 1 . C N31A 1.0373(11) .5918(9) -.0848(13) .051 Uiso d . 1 . N H32A .802(10) .408(9) -.325(12) .051 Uiso d . 1 . H H33A .618(10) .383(9) -.045(11) .051 Uiso d . 1 . H H34A .534(10) .296(9) -.122(11) .051 Uiso d . 1 . H H35A .562(9) .259(9) -.273(12) .051 Uiso d . 1 . H H36A .675(10) .309(9) -.350(12) .051 Uiso d . 1 . H H37A .910(9) .510(9) -.251(12) .051 Uiso d . 1 . H H38A .647(9) .564(9) .011(12) .051 Uiso d . 1 . H H39A .573(10) .549(9) .144(12) .051 Uiso d . 1 . H H40A .720(10) .373(8) .220(12) .051 Uiso d . 1 . H H41A .792(9) .392(9) .084(12) .051 Uiso d . 1 . H H42A .837(9) .706(9) -.021(12) .051 Uiso d . 1 . H H43A .922(10) .807(8) .012(13) .051 Uiso d . 1 . H H44A 1.040(10) .794(9) .109(13) .051 Uiso d . 1 . H H45A 1.073(9) .678(9) .172(12) .051 Uiso d . 1 . H H46A .987(10) .577(8) .141(11) .051 Uiso d . 1 . H C1B .1664(17) -.1714(16) -.09440(18) .051 Uiso d . 1 . C C2B .1224(16) -.2285(13) -.1406(2) .051 Uiso d . 1 . C C3B .1303(16) -.2408(14) -.2365(2) .051 Uiso d . 1 . C C4B .1822(17) -.1949(14) -.28810(18) .051 Uiso d . 1 . C C5B .2251(15) -.1377(14) -.2412(2) .051 Uiso d . 1 . C C6B .2177(15) -.1251(14) -.1455(2) .051 Uiso d . 1 . C N7B .2778(14) -.0869(12) -.27540(15) .051 Uiso d . 1 . N C8B .2687(17) -.0645(14) -.1212(2) .051 Uiso d . 1 . C C9B .3044(16) -.0422(15) -.2039(2) .051 Uiso d . 1 . C N10B .2868(14) -.0282(12) -.03850(16) .051 Uiso d . 1 . N C11B .3593(16) .0172(16) -.20630(19) .051 Uiso d . 1 . C C12B .3407(17) .0314(15) -.0379(2) .051 Uiso d . 1 . C C13B .3783(17) .0539(14) -.1217(2) .051 Uiso d . 1 . C C14B .2568(15) -.0564(15) .0430(2) .051 Uiso d . 1 . C C15B .1815(17) -.0294(15) .0752(2) .051 Uiso d . 1 . C C16B .1515(16) -.0581(16) .1591(2) .051 Uiso d . 1 . C C17B .1963(17) -.1092(14) .2168(2) .051 Uiso d . 1 . C C18B .2730(17) -.1374(13) .1840(2) .051 Uiso d . 1 . C C19B .3024(17) -.1077(15) .0988(2) .051 Uiso d . 1 . C N20B .3497(12) .0668(11) .03920(15) .051 Uiso d . 1 . N C21B .4004(17) .1281(15) .0478(2) .051 Uiso d . 1 . C C22B .3749(15) .1994(15) .0216(2) .051 Uiso d . 1 . C C23B .4292(18) .2600(14) .0337(2) .051 Uiso d . 1 . C C24B .5083(16) .2498(14) .0755(2) .051 Uiso d . 1 . C C25B .5341(17) .1786(14) .1020(2) .051 Uiso d . 1 . C C26B .4794(17) .1181(14) .0897(2) .051 Uiso d . 1 . C N27B .1602(12) -.1334(11) .30420(15) .051 Uiso d . 1 . N O28B .1059(12) -.0918(11) .33100(16) .051 Uiso d . 1 . O O29B .1890(17) -.1882(15) .34140(15) .051 Uiso d . 1 . O C30B .4553(13) .0930(13) -.12580(15) .051 Uiso d . 1 . N N31B .5142(11) .1273(10) -.14430(12) .051 Uiso d . 1 . C H32B .292(10) -.083(9) -.3325(12) .051 Uiso d . 1 . H H33B .161(10) -.164(10) -.0307(11) .051 Uiso d . 1 . H H34B .088(10) -.259(10) -.1069(12) .051 Uiso d . 1 . H H35B .100(10) -.278(8) -.2660(12) .051 Uiso d . 1 . H H36B .187(10) -.202(9) -.3519(12) .051 Uiso d . 1 . H H37B .382(9) .030(9) -.2628(12) .051 Uiso d . 1 . H H38B .152(10) .004(9) .0387(12) .051 Uiso d . 1 . H H39B .101(9) -.037(9) .1763(12) .051 Uiso d . 1 . H H40B .307(11) -.171(9) .2177(13) .051 Uiso d . 1 . H H41B .352(9) -.125(9) .0768(12) .051 Uiso d . 1 . H H42B .322(9) .207(8) -.0048(12) .051 Uiso d . 1 . H H43B .412(10) .307(8) .0150(13) .051 Uiso d . 1 . H H44B .544(9) .290(9) .0833(12) .051 Uiso d . 1 . H H45B .586(9) .171(9) .1298(12) .051 Uiso d . 1 . H H46B .497(11) .071(8) .1091(12) .051 Uiso d . 1 . H 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 C1A C2A . 1.41(4) no C1A C6A . 1.40(4) no C1A H33A . .93(16) no C2A C3A . 1.40(4) no C2A H34A . .93(16) no C3A C4A . 1.41(4) no C3A H35A . .93(15) no C4A C5A . 1.40(4) no C4A H36A . .93(17) no C5A C6A . 1.40(4) no C5A N7A . 1.36(3) no C6A C8A . 1.40(4) no N7A C9A . 1.36(3) no N7A H32A . .86(18) no C8A C9A . 1.40(4) no C8A N10A . 1.38(4) no C9A C11A . 1.39(4) no N10A C12A . 1.39(4) no N10A C14A . 1.37(4) no C11A C13A . 1.41(4) no C11A H37A . .93(17) no C12A C13A . 1.42(4) no C12A N20A . 1.28(4) no C13A C30A . 1.37(4) no C14A C15A . 1.40(4) no C14A C19A . 1.41(4) no C15A C16A . 1.41(4) no C15A H38A . .93(17) no C16A C17A . 1.43(4) no C16A H39A . .93(16) no C17A C18A . 1.43(4) no C17A N27A . 1.46(4) no C18A C19A . 1.42(4) no C18A H40A . .93(16) no C19A H41A . .93(16) no N20A C21A . 1.38(3) no C21A C22A . 1.40(4) no C21A C26A . 1.40(4) no C22A C23A . 1.41(4) no C22A H42A . .93(16) no C23A C24A . 1.40(4) no C23A H43A . .93(16) no C24A C25A . 1.40(4) no C24A H44A . .93(16) no C25A C26A . 1.41(4) no C25A H45A . .93(15) no C26A H46A . .93(15) no N27A O28A . 1.22(3) no N27A O29A . 1.21(3) no C30A N31A . 1.16(3) no C1B C2B . 1.41(4) no C1B C6B . 1.40(4) no C1B H33B . .93(16) no C2B C3B . 1.40(4) no C2B H34B . .93(17) no C3B C4B . 1.41(4) no C3B H35B . .93(16) no C4B C5B . 1.40(4) no C4B H36B . .93(17) no C5B C6B . 1.40(4) no C5B N7B . 1.35(3) no C6B C8B . 1.41(4) no N7B C9B . 1.36(4) no N7B H32B . .86(17) no C8B C9B . 1.40(4) no C8B N10B . 1.38(4) no C9B C11B . 1.39(4) no N10B C12B . 1.38(4) no N10B C14B . 1.38(4) no C11B C13B . 1.41(4) no C11B H37B . .93(18) no C12B C13B . 1.42(4) no C12B N20B . 1.28(4) no C13B C30B . 1.43(3) no C14B C15B . 1.40(4) no C14B C19B . 1.41(4) no C15B C16B . 1.41(4) no C15B H38B . .93(16) no C16B C17B . 1.42(4) no C16B H39B . .94(16) no C17B C18B . 1.43(4) no C17B N27B . 1.47(4) no C18B C19B . 1.43(4) no C18B H40B . .93(17) no C19B H41B . .93(15) no N20B C21B . 1.38(3) no C21B C22B . 1.40(4) no C21B C26B . 1.40(4) no C22B C23B . 1.41(4) no C22B H42B . .93(15) no C23B C24B . 1.40(4) no C23B H43B . .93(15) no C24B C25B . 1.40(4) no C24B H44B . .93(15) no C25B C26B . 1.41(4) no C25B H45B . .93(15) no C26B H46B . .93(15) no N27B O28B . 1.23(3) no N27B O29B . 1.21(3) no C30B N31B . 1.17(3) no