#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200459.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_2200459 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o568 _journal_page_last o570 _publ_section_title ; 2-(1,2,3,4-Tetrahydrocarbazol-2-yl)butylamine ; loop_ _publ_author_name 'H\"okelek, Tuncer' 'Pat\?ir, S\"uleyman' 'Erg\"un, Yavuz' 'Okay, G\"urol' _chemical_formula_moiety 'C16 H22 N2' _chemical_formula_sum 'C16 H22 N2' _chemical_formula_iupac 'C16 H22 N2' _chemical_formula_weight 242.36 _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 7.9665(10) _cell_length_b 8.911(10) _cell_length_c 10.7318(10) _cell_angle_alpha 69.59(6) _cell_angle_beta 75.783(10) _cell_angle_gamma 80.87(8) _cell_volume 689.9(8) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.167 _diffrn_ambient_temperature 296(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_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 C13 -.1054(3) -.0112(3) .7310(2) .0523(5) Uani d . 1 . . C H13A -.1215 .0784 .7655 .063 Uiso calc R 1 . . H H13B -.0907 .0322 .6329 .063 Uiso calc R 1 . . H C11 .1092(3) -.2434(3) .6975(2) .0542(6) Uani d . 1 . . C H11A .0043 -.2817 .6928 .065 Uiso calc R 1 . . H H11B .1709 -.1947 .6052 .065 Uiso calc R 1 . . H N2 -.2607(2) -.1008(2) .7869(2) .0568(5) Uani d . 1 . . N H2A -.2524 -.2009 .8341 .068 Uiso calc R 1 . . H H2B -.3602 -.0533 .7724 .068 Uiso calc R 1 . . H C12 .2219(4) -.3857(3) .7682(3) .0721(7) Uani d . 1 . . C H12A .2487 -.4611 .7190 .108 Uiso calc R 1 . . H H12B .1608 -.4367 .8590 .108 Uiso calc R 1 . . H H12C .3276 -.3496 .7713 .108 Uiso calc R 1 . . H N9 .3919(2) .2037(2) .91651(18) .0515(5) Uani d . 1 . . N H9 .3446 .1797 1.0014 .062 Uiso calc R 1 . . H C9A .3388(3) .1611(2) .8210(2) .0444(5) Uani d . 1 . . C C10 .0581(3) -.1151(2) .7672(2) .0458(5) Uani d . 1 . . C H10 .0302 -.1723 .8651 .055 Uiso calc R 1 . . H C8A .5338(3) .2913(2) .8517(2) .0468(5) Uani d . 1 . . C C5A .5682(3) .3056(2) .7128(2) .0471(5) Uani d . 1 . . C C4A .4414(3) .2206(2) .6967(2) .0444(5) Uani d . 1 . . C C3 .2425(3) .1181(3) .6045(2) .0498(5) Uani d . 1 . . C H3A .1494 .2030 .6033 .060 Uiso calc R 1 . . H H3B .2407 .0745 .5338 .060 Uiso calc R 1 . . H C1 .1930(3) .0573(3) .8559(2) .0484(5) Uani d . 1 . . C H1A .0827 .1206 .8656 .058 Uiso calc R 1 . . H H1B .1968 -.0280 .9414 .058 Uiso calc R 1 . . H C2 .2101(3) -.0148(2) .7428(2) .0451(5) Uani d . 1 . . C H2 .3151 -.0890 .7455 .054 Uiso calc R 1 . . H C4 .4174(3) .1894(3) .5742(2) .0498(5) Uani d . 1 . . C H4A .5113 .1151 .5488 .060 Uiso calc R 1 . . H H4B .4205 .2890 .4987 .060 Uiso calc R 1 . . H C5 .7104(3) .3901(3) .6258(3) .0558(6) Uani d . 1 . . C H5 .7362 .4028 .5336 .067 Uiso calc R 1 . . H C8 .6347(3) .3563(3) .9052(3) .0574(6) Uani d . 1 . . C H8 .6090 .3463 .9969 .069 Uiso calc R 1 . . H C6 .8103(3) .4533(3) .6798(3) .0655(7) Uani d . 1 . . C H6 .9044 .5091 .6227 .079 Uiso calc R 1 . . H C7 .7749(3) .4365(3) .8176(3) .0685(7) Uani d . 1 . . C H7 .8463 .4797 .8510 .082 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 C13 .0430(11) .0560(12) .0546(13) -.0018(9) -.0129(10) -.0127(10) C11 .0553(13) .0535(12) .0583(14) -.0045(10) -.0115(11) -.0236(10) N2 .0406(10) .0665(11) .0592(12) -.0007(8) -.0140(8) -.0145(9) C12 .0791(18) .0563(14) .0874(19) .0098(12) -.0256(15) -.0321(13) N9 .0532(11) .0572(10) .0454(10) -.0117(8) -.0069(8) -.0170(8) C9A .0448(11) .0455(10) .0455(11) -.0031(8) -.0092(9) -.0182(8) C10 .0415(11) .0475(11) .0477(11) -.0034(8) -.0100(9) -.0143(9) C8A .0474(12) .0452(10) .0490(11) -.0063(9) -.0105(9) -.0149(9) C5A .0470(12) .0375(10) .0549(12) -.0007(8) -.0098(9) -.0141(9) C4A .0451(11) .0397(10) .0475(11) -.0045(8) -.0080(9) -.0134(8) C3 .0522(13) .0527(12) .0458(11) -.0063(9) -.0116(9) -.0158(9) C1 .0463(12) .0547(12) .0450(11) -.0090(9) -.0070(9) -.0167(9) C2 .0418(11) .0445(10) .0501(12) -.0012(8) -.0110(9) -.0167(9) C4 .0488(12) .0546(12) .0445(11) -.0088(9) -.0032(9) -.0167(9) C5 .0579(14) .0512(12) .0554(13) -.0120(10) -.0028(10) -.0165(10) C8 .0624(14) .0589(13) .0561(13) -.0117(11) -.0156(11) -.0196(10) C6 .0619(15) .0591(14) .0774(18) -.0218(12) -.0097(13) -.0203(12) C7 .0695(17) .0642(15) .0811(19) -.0205(13) -.0219(14) -.0241(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 C13 N2 . 1.463(3) yes C13 C10 . 1.523(3) ? C13 H13A . .9700 ? C13 H13B . .9700 ? C11 C12 . 1.514(4) ? C11 C10 . 1.527(3) ? C11 H11A . .9700 ? C11 H11B . .9700 ? N2 H2A . .8600 ? N2 H2B . .8600 ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? N9 C8A . 1.373(3) yes N9 C9A . 1.382(3) yes N9 H9 . .8600 ? C9A C4A . 1.356(3) yes C9A C1 . 1.493(3) yes C10 C2 . 1.536(3) ? C10 H10 . .9800 ? C8A C8 . 1.385(3) yes C8A C5A . 1.411(3) yes C5A C5 . 1.408(3) yes C5A C4A . 1.430(3) yes C4A C4 . 1.495(3) yes C3 C2 . 1.534(3) ? C3 C4 . 1.538(3) ? C3 H3A . .9700 ? C3 H3B . .9700 ? C1 C2 . 1.529(3) yes C1 H1A . .9700 ? C1 H1B . .9700 ? C2 H2 . .9800 ? C4 H4A . .9700 ? C4 H4B . .9700 ? C5 C6 . 1.371(3) yes C5 H5 . .9300 ? C8 C7 . 1.382(4) yes C8 H8 . .9300 ? C6 C7 . 1.395(4) yes C6 H6 . .9300 ? C7 H7 . .9300 ? _cod_database_code 2200459