#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010208.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_2010208 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1994 _journal_volume 50 _journal_page_first 1798 _journal_page_last 1801 _publ_section_title ; Two Octahydroacridines ; _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Fr\"ohlich, Roland' 'Grehl, Matthias' 'Kramm-Glade, Sigrid' 'Laschat, Sabine' _chemical_formula_sum 'C17 H25 N' _chemical_formula_weight 243.38 _symmetry_cell_setting Monoclinic _cell_length_a 9.0160(10) _cell_length_b 18.475(2) _cell_length_c 9.2950(10) _cell_angle_alpha 90. _cell_angle_beta 106.850(10) _cell_angle_gamma 90. _cell_volume 1481.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.091 _refine_ls_R_factor_obs 0.072 _refine_ls_wR_factor_obs 0.209 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N 0.1021(2) 0.53770(10) 0.3194(2) 0.0610(10) C(1) 0.0319(4) 0.33660(10) 0.2889(4) 0.0800(10) C(2) 0.1839(5) 0.3142(2) 0.4057(5) 0.0980(10) C(3) 0.3181(4) 0.3586(2) 0.3978(4) 0.0930(10) C(4) 0.2808(3) 0.43910(10) 0.4077(3) 0.0740(10) C(4a) 0.1320(3) 0.46140(10) 0.2926(3) 0.0720(10) C(5) -0.0516(3) 0.64450(10) 0.2394(3) 0.0640(10) C(6) -0.1914(4) 0.6753(2) 0.1643(3) 0.0830(10) C(7) -0.3201(4) 0.6339(2) 0.1000(4) 0.1030(10) C(8) -0.3068(4) 0.5596(2) 0.1112(4) 0.0950(10) C(8a) -0.1686(3) 0.52490(10) 0.1833(2) 0.0650(10) C(9) -0.1600(3) 0.44180(10) 0.1891(2) 0.0660(10) C(9a) -0.0032(3) 0.41650(10) 0.3017(3) 0.0700(10) C(10a) -0.0390(3) 0.56810(10) 0.2462(2) 0.0570(10) C(11) 0.4651(5) 0.3383(2) 0.5136(5) 0.1120(10) C(12) -0.1838(6) 0.4140(2) 0.0274(3) 0.0970(10) C(13) -0.2910(4) 0.4127(2) 0.2472(4) 0.0830(10) C(14) 0.0859(4) 0.69030(10) 0.3138(4) 0.0800(10) H 0.183(3) 0.5679(16) 0.319(3) 0.073 H(1a) 0.041(3) 0.3239(17) 0.189(4) 0.096 H(1b) -0.058(4) 0.3054(17) 0.305(4) 0.096 H(2a) 0.168(4) 0.3241(19) 0.519(4) 0.118 H(2b) 0.213(4) 0.261(2) 0.397(4) 0.118 H(3) 0.328(4) 0.3523(18) 0.283(4) 0.112 H(4a) 0.269(3) 0.4517(16) 0.507(4) 0.089 H(4b) 0.366(3) 0.4686(16) 0.385(3) 0.089 H(4aa) 0.141(3) 0.4542(15) 0.174(3) 0.087 H(6) -0.196(4) 0.7292(19) 0.163(3) 0.099 H(7) -0.425(4) 0.656(2) 0.045(4) 0.124 H(8) -0.392(4) 0.530(2) 0.074(4) 0.115 H(9aa) -0.013(3) 0.4265(15) 0.414(3) 0.084 H(11a) 0.562(6) 0.368(3) 0.494(5) 0.168 H(11b) 0.500(6) 0.291(3) 0.501(6) 0.168 H(11c) 0.470(6) 0.351(3) 0.614(6) 0.168 H(12a) -0.083(5) 0.426(2) -0.002(5) 0.146 H(12b) -0.282(5) 0.432(2) -0.034(5) 0.146 H(12c) -0.190(5) 0.359(3) 0.026(5) 0.146 H(13a) -0.284(4) 0.363(2) 0.254(4) 0.124 H(13b) -0.411(5) 0.4265(19) 0.177(4) 0.124 H(13c) -0.281(4) 0.432(2) 0.364(5) 0.124 H(14a) 0.174(4) 0.6799(19) 0.276(4) 0.120 H(14b) 0.132(4) 0.6783(18) 0.433(5) 0.120 H(14c) 0.053(4) 0.739(2) 0.303(4) 0.120 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 N 0.0760(10) 0.0440(10) 0.0630(10) -0.0020(10) 0.0200(10) 0.0000(10) C(1) 0.117(2) 0.0480(10) 0.086(2) 0.0000(10) 0.044(2) 0.0000(10) C(2) 0.130(3) 0.056(2) 0.122(3) 0.018(2) 0.059(2) 0.015(2) C(3) 0.114(2) 0.066(2) 0.110(2) 0.025(2) 0.050(2) 0.018(2) C(4) 0.086(2) 0.060(2) 0.082(2) 0.0090(10) 0.032(2) 0.0060(10) C(4a) 0.099(2) 0.0490(10) 0.072(2) 0.0010(10) 0.0290(10) -0.0010(10) C(5) 0.090(2) 0.0480(10) 0.0560(10) 0.0000(10) 0.0240(10) 0.0010(10) C(6) 0.099(2) 0.057(2) 0.088(2) 0.0080(10) 0.020(2) 0.0080(10) C(7) 0.095(2) 0.078(2) 0.117(3) 0.010(2) -0.002(2) 0.016(2) C(8) 0.090(2) 0.077(2) 0.100(2) -0.008(2) -0.004(2) 0.002(2) C(8a) 0.086(2) 0.0540(10) 0.0530(10) -0.0070(10) 0.0160(10) 0.0000(10) C(9) 0.095(2) 0.0520(10) 0.0500(10) -0.0130(10) 0.0190(10) -0.0050(10) C(9a) 0.094(2) 0.0490(10) 0.070(2) -0.0040(10) 0.0290(10) -0.0020(10) C(10a) 0.081(2) 0.0490(10) 0.0440(10) -0.0020(10) 0.0220(10) 0.0000(10) C(11) 0.114(3) 0.095(2) 0.134(3) 0.038(2) 0.048(3) 0.034(2) C(12) 0.164(3) 0.073(2) 0.055(2) -0.020(2) 0.033(2) -0.0160(10) C(13) 0.097(2) 0.072(2) 0.079(2) -0.016(2) 0.025(2) 0.0080(10) C(14) 0.103(2) 0.0480(10) 0.087(2) -0.0080(10) 0.026(2) 0.0000(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N C(10a) . . 1.377(3) yes C(1) C(9a) . . 1.522(3) yes C(2) C(3) . . 1.481(5) yes C(3) C(4) . . 1.533(4) yes C(4a) C(9a) . . 1.497(4) yes C(5) C(10a) . . 1.415(3) yes C(6) C(7) . . 1.373(4) yes C(8) C(8a) . . 1.389(4) yes C(8a) C(9) . . 1.537(3) yes C(9) C(12) . . 1.543(3) yes N C(4a) . . 1.470(3) yes C(1) C(2) . . 1.538(5) yes C(3) C(11) . . 1.493(5) yes C(4) C(4a) . . 1.511(4) yes C(5) C(6) . . 1.374(4) yes C(5) C(14) . . 1.494(4) yes C(7) C(8) . . 1.380(5) yes C(8a) C(10a) . . 1.396(3) yes C(9) C(13) . . 1.531(4) yes C(9) C(9a) . . 1.567(4) yes C(3) C(11) . . 1.493(5) no C(5) C(14) . . 1.494(4) no C(9) C(13) . . 1.531(4) no N H . . 0.92(3) no C(1) H(1a) . . 0.99(3) no C(1) H(1b) . . 1.04(3) no C(2) H(2a) . . 1.11(4) no C(2) H(2b) . . 1.03(4) no C(3) H(3) . . 1.11(3) no C(4) H(4a) . . 0.99(3) no C(4) H(4b) . . 1.01(3) no C(4a) H(4aa) . . 1.13(3) no C(6) H(6) . . 1.00(3) no C(7) H(7) . . 1.02(4) no C(8) H(8) . . 0.93(4) no C(9a) H(9aa) . . 1.09(3) no C(11) H(11a) . . 1.09(5) no C(11) H(11b) . . 0.95(5) no C(11) H(11c) . . 0.95(5) no C(12) H(12a) . . 1.05(5) no C(12) H(12b) . . 0.96(4) no C(12) H(12c) . . 1.02(5) no C(13) H(13a) . . 0.92(4) no C(13) H(13b) . . 1.12(4) no C(13) H(13c) . . 1.12(4) no C(14) H(14a) . . 0.98(4) no C(14) H(14b) . . 1.09(4) no C(14) H(14c) . . 0.95(4) no _cod_database_code 2010208