#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101498.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_8101498 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1999 _publ_section_title ; 2[2'cyclohexyl]ethyl benzimidazole ; loop_ _publ_author_name 'Mrozek, Agnieszka' 'Karolak-Wojciechowska, Janina' 'Yal\,cin, Ismail' '\,Sener, Esin' _chemical_formula_sum 'C15 H20 N2' _chemical_formula_weight 253.25 _symmetry_cell_setting orthorombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '-x,-y,-z' '1/2+x,y,1/2-z' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' _cell_length_a 8.565(2) _cell_length_b 9.813(2) _cell_length_c 32.226(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2708.5(10) _cell_formula_units_Z 8 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.120 _refine_ls_R_factor_obs 0.0636 _refine_diff_density_rms 0.029 loop_ _atom_site_label _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N1 Uani 0.21745(18) 0.11362(14) 0.33608(5) 1.000 0.0637(4) N3 Uani 0.17990(19) -0.10980(14) 0.34001(6) 1.000 0.0727(5) C2 Uani 0.2682(3) -0.00801(18) 0.35112(8) 1.000 0.0772(7) C4 Uani 0.06211(19) -0.05142(16) 0.31725(5) 1.000 0.0564(5) C5 Uani -0.0653(2) -0.1114(2) 0.29816(7) 1.000 0.0685(6) C6 Uani -0.1656(3) -0.0282(2) 0.27569(7) 1.000 0.0763(6) C7 Uani -0.1371(3) 0.1145(2) 0.27299(7) 1.000 0.0761(6) C8 Uani -0.0142(3) 0.17321(18) 0.29221(5) 1.000 0.0626(5) C9 Uani 0.08517(19) 0.08933(17) 0.31444(5) 1.000 0.0528(4) C10 Uani 0.4093(3) -0.0232(3) 0.37618(14) 1.000 0.1552(12) C11 Uani 0.5002(4) 0.0752(3) 0.39032(14) 1.000 0.1747(13) C12 Uani 0.6371(3) 0.0512(2) 0.41718(9) 1.000 0.0946(8) C13 Uani 0.6189(4) 0.1222(4) 0.45863(9) 1.000 0.1156(12) C14 Uani 0.7612(4) 0.1055(5) 0.48634(9) 1.000 0.1358(16) C15 Uani 0.9072(3) 0.1490(3) 0.46510(10) 1.000 0.1087(9) C16 Uani 0.9237(4) 0.0800(4) 0.42464(10) 1.000 0.1150(10) C17 Uani 0.7836(4) 0.1011(4) 0.39752(8) 1.000 0.1131(12) H1A Uiso 0.26390 0.19520 0.33940 1.000 0.0960 H5A Uiso -0.08630 -0.20700 0.30120 1.000 0.1030 H6A Uiso -0.25270 -0.06700 0.26110 1.000 0.1140 H7A Uiso -0.20790 0.17180 0.25790 1.000 0.1140 H8A Uiso 0.00580 0.26930 0.29060 1.000 0.0940 H10A Uiso 0.37770 -0.07480 0.40040 1.000 0.2330 H10B Uiso 0.47730 -0.08280 0.36040 1.000 0.2330 H11A Uiso 0.43280 0.13770 0.40530 1.000 0.2620 H11B Uiso 0.53810 0.12420 0.36620 1.000 0.2620 H12 Uiso 0.64700 -0.04700 0.42210 1.000 0.1420 H13A Uiso 0.52540 0.08990 0.47180 1.000 0.1730 H13B Uiso 0.60740 0.21820 0.45380 1.000 0.1730 H14A Uiso 0.77100 0.01010 0.49240 1.000 0.2040 H14B Uiso 0.74700 0.15370 0.51200 1.000 0.2040 H15A Uiso 0.99720 0.13150 0.48200 1.000 0.1630 H15B Uiso 0.89950 0.24560 0.46100 1.000 0.1630 H16A Uiso 0.93860 -0.01590 0.42910 1.000 0.1720 H16B Uiso 1.01520 0.11480 0.41110 1.000 0.1720 H17A Uiso 0.77310 0.19640 0.39130 1.000 0.1700 H17B Uiso 0.79920 0.05340 0.37190 1.000 0.1700 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0649(7) 0.0296(7) 0.0966(9) 0.0036(7) -0.0048(7) -0.0031(6) N3 0.0810(9) 0.0244(7) 0.1127(11) -0.0021(7) -0.0264(8) 0.0060(6) C2 0.0823(10) 0.0308(9) 0.1184(15) 0.0037(9) -0.0218(11) 0.0091(8) C4 0.0648(8) 0.0282(8) 0.0761(9) -0.0072(7) 0.0079(7) 0.0056(6) C5 0.0777(10) 0.0410(9) 0.0869(11) -0.0035(9) -0.0090(9) -0.0014(8) C6 0.0824(11) 0.0563(11) 0.0902(11) -0.0164(10) -0.0122(10) -0.0035(10) C7 0.0882(11) 0.0591(11) 0.0811(11) 0.0109(9) -0.0108(10) 0.0152(10) C8 0.0906(11) 0.0338(8) 0.0635(8) 0.0002(7) -0.0022(9) 0.0044(8) C9 0.0622(8) 0.0304(7) 0.0658(8) 0.0034(7) 0.0009(7) -0.0009(7) C10 0.1286(15) 0.0650(14) 0.272(3) 0.0074(19) -0.1159(16) -0.0013(13) C11 0.1698(17) 0.0914(19) 0.263(3) 0.043(2) -0.1396(17) -0.0290(18) C12 0.1095(13) 0.0471(11) 0.1272(15) -0.0035(12) -0.0461(12) -0.0102(11) C13 0.1036(15) 0.146(3) 0.0971(14) 0.0288(16) 0.0091(13) 0.0326(17) C14 0.130(2) 0.196(4) 0.0815(13) -0.0151(19) -0.0127(15) 0.038(2) C15 0.1113(15) 0.0766(15) 0.1383(18) 0.0018(15) -0.0451(15) -0.0013(15) C16 0.0987(16) 0.129(2) 0.1174(18) 0.0130(18) 0.0010(15) 0.0119(18) C17 0.1251(18) 0.136(3) 0.0782(12) -0.0090(14) -0.0075(13) 0.0143(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C2 . . 1.360(2) yes N1 C9 . . 1.352(2) yes N3 C2 . . 1.303(3) yes N3 C4 . . 1.373(2) yes C2 C10 . . 1.461(4) yes C4 C5 . . 1.384(2) no C4 C9 . . 1.398(2) yes C5 C6 . . 1.389(3) no C6 C7 . . 1.424(3) no C7 C8 . . 1.350(3) no C8 C9 . . 1.384(3) no C10 C11 . . 1.321(5) no C11 C12 . . 1.476(5) no C12 C13 . . 1.515(4) no C12 C17 . . 1.488(4) no C13 C14 . . 1.520(5) no C14 C15 . . 1.488(4) no C15 C16 . . 1.476(5) no C16 C17 . . 1.499(5) no