#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200179.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_2200179 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o178 _journal_page_last o179 _publ_section_title ; 6-(1H-1,2,3-Benzotriazol-1-yl)-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline ; loop_ _publ_author_name 'Quesada, Antonio' 'Cannon, Debbie' 'Quiroga, Jairo' . 'Insuasty, Braulio' 'Abonia, Rodrigo' 'Albornoz, Andrea' 'Cobo, Justo' 'Nogueras, Manuel' "S\'anchez, Adolfo" 'Low, John Nicolson' _chemical_formula_moiety 'C17 H16 N4' _chemical_formula_sum 'C17 H16 N4' _chemical_formula_weight 275.35 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 10.7112(3) _cell_length_b 10.8297(3) _cell_length_c 23.6321(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2741.56(12) _cell_formula_units_Z 8 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.334 _diffrn_ambient_temperature 150.0(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .52393(14) .00297(12) .23920(6) .0396(3) Uani d . 1 . . C C2 .57262(13) -.01163(13) .17862(6) .0402(3) Uani d . 1 . . C N3 .46252(11) .01106(9) .14332(4) .0322(3) Uani d . 1 . . N C4 .47813(13) .04207(11) .08388(5) .0330(3) Uani d . 1 . . C C5 .35003(12) .06262(11) .05862(5) .0326(3) Uani d . 1 . . C C6 .28081(12) .16998(10) .08674(5) .0305(3) Uani d . 1 . . C C6A .29648(12) .16893(10) .15056(5) .0291(3) Uani d . 1 . . C C7 .23095(13) .24471(11) .18800(5) .0349(3) Uani d . 1 . . C C8 .25715(14) .24317(11) .24530(5) .0396(3) Uani d . 1 . . C C9A .41727(13) .09237(11) .23103(5) .0340(3) Uani d . 1 . . C C9 .35090(14) .16726(12) .26727(5) .0388(3) Uani d . 1 . . C C10B .38753(12) .09318(10) .17352(5) .0298(3) Uani d . 1 . . C N61 .14927(10) .16840(8) .07061(4) .0314(3) Uani d . 1 . . N N62 .10258(12) .25838(10) .03668(5) .0398(3) Uani d . 1 . . N N63 -.01431(12) .23478(10) .02593(5) .0433(3) Uani d . 1 . . N C63A -.04553(13) .12619(12) .05275(5) .0349(3) Uani d . 1 . . C C64 -.15776(13) .06061(13) .05325(6) .0412(3) Uani d . 1 . . C C65 -.15915(14) -.04872(13) .08263(6) .0432(4) Uani d . 1 . . C C66 -.05330(14) -.09096(12) .11197(5) .0390(3) Uani d . 1 . . C C67 .05720(13) -.02748(11) .11262(5) .0334(3) Uani d . 1 . . C C67A .05891(12) .08272(11) .08148(5) .0299(3) Uani d . 1 . . C H1A .4944 -.0768 .2547 .047 Uiso calc R 1 . . H H1B .5887 .0376 .2645 .047 Uiso calc R 1 . . H H2A .6392 .0492 .1705 .048 Uiso calc R 1 . . H H2B .6058 -.0958 .1723 .048 Uiso calc R 1 . . H H4A .5212 -.0260 .0639 .040 Uiso calc R 1 . . H H4B .5292 .1178 .0800 .040 Uiso calc R 1 . . H H5A .3000 -.0137 .0629 .039 Uiso calc R 1 . . H H5B .3587 .0797 .0177 .039 Uiso calc R 1 . . H H6 .3180 .2485 .0722 .037 Uiso calc R 1 . . H H7 .1676 .2979 .1740 .042 Uiso calc R 1 . . H H8 .2107 .2946 .2701 .047 Uiso calc R 1 . . H H9 .3686 .1673 .3067 .047 Uiso calc R 1 . . H H64 -.2298 .0903 .0342 .049 Uiso calc R 1 . . H H65 -.2333 -.0969 .0831 .052 Uiso calc R 1 . . H H66 -.0587 -.1666 .1322 .047 Uiso calc R 1 . . H H67 .1281 -.0562 .1329 .040 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 C1 .0401(9) .0424(8) .0361(7) -.0012(6) -.0053(6) .0044(6) C2 .0373(8) .0404(7) .0428(7) .0045(6) -.0045(6) .0041(6) N3 .0345(7) .0308(6) .0312(5) .0026(5) .0004(4) .0008(4) C4 .0340(7) .0313(7) .0337(7) -.0013(5) .0037(5) -.0015(5) C5 .0367(8) .0310(7) .0301(6) -.0031(6) .0019(5) -.0014(5) C6 .0330(7) .0250(6) .0336(7) -.0038(5) -.0017(5) .0018(5) C6A .0307(7) .0246(6) .0318(6) -.0061(5) -.0004(5) -.0004(5) C7 .0342(7) .0306(7) .0399(7) -.0014(5) -.0005(6) -.0034(5) C8 .0396(8) .0405(8) .0386(7) -.0029(7) .0055(6) -.0110(6) C9A .0364(8) .0335(7) .0323(7) -.0071(6) -.0020(5) .0017(5) C9 .0431(9) .0431(8) .0303(7) -.0076(6) -.0013(6) -.0038(6) C10B .0317(7) .0250(6) .0327(6) -.0063(5) .0010(5) -.0012(5) N61 .0363(7) .0252(5) .0327(6) .0008(5) -.0050(4) .0016(4) N62 .0487(8) .0300(6) .0408(6) .0047(5) -.0106(5) .0056(5) N63 .0459(8) .0360(6) .0481(7) .0044(5) -.0115(6) .0029(5) C63A .0385(8) .0325(7) .0338(7) .0058(6) -.0051(6) -.0049(5) C64 .0325(8) .0489(8) .0421(8) .0050(7) -.0048(6) -.0086(6) C65 .0354(9) .0479(8) .0464(8) -.0066(7) .0034(6) -.0089(6) C66 .0432(9) .0336(7) .0402(7) -.0030(6) .0075(6) -.0019(6) C67 .0371(8) .0307(7) .0325(7) .0023(6) .0011(5) .0001(5) C67A .0322(7) .0288(6) .0287(6) .0000(5) .0000(5) -.0046(5) 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 C1 C9A . 1.510(2) no C1 C2 . 1.5317(19) no C2 N3 . 1.4654(17) yes N3 C10B . 1.3948(16) yes N3 C4 . 1.4539(16) yes C4 C5 . 1.5128(18) no C5 C6 . 1.5308(17) no C6 N61 . 1.4598(16) yes C6 C6A . 1.5175(17) no C6A C10B . 1.3851(17) no C6A C7 . 1.3960(17) no C7 C8 . 1.3832(18) no C8 C9 . 1.3977(19) no C9A C9 . 1.3773(19) no C9A C10B . 1.3959(17) no N61 N62 . 1.3575(14) yes N61 C67A . 1.3652(16) yes N62 N63 . 1.3028(16) yes N63 C63A . 1.3771(18) yes C63A C67A . 1.3908(18) no C63A C64 . 1.396(2) no C64 C65 . 1.373(2) no C65 C66 . 1.406(2) no C66 C67 . 1.3688(19) no C67 C67A . 1.4023(17) no _cod_database_code 2200179