#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006024.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_2006024 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 496 _journal_page_last 498 _publ_section_title ; 13-Phenyl-11,13,15-triazatricyclo[8.5.2.0^11,15^]heptadec-16-ene-12,14-dione ; _chemical_formula_moiety 'C20 H25 N3 O2' _chemical_formula_sum 'C20 H25 N3 O2' _chemical_formula_weight 339.441 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x+1/2,-y,z+1/2' '-x,y+1/2,-z+1/2' 'x+1/2,-y+1/2,-z' '-x,-y,-z' 'x+1/2,y,-z+1/2' 'x,-y+1/2,z+1/2' '-x+1/2,y+1/2,z' _symmetry_space_group_name_H-M 'P b c a' _cell_length_a 23.986(3) _cell_length_b 14.076(2) _cell_length_c 10.493(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3543.0(7) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.2726 _cell_measurement_temperature 295 _refine_ls_R_factor_obs 0.052 _refine_ls_wR_factor_obs 0.056 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.20551(8) 0.4691(2) 0.1578(2) 0.0563(6) O2 0.01791(7) 0.4679(2) 0.2414(2) 0.0558(6) N1 0.10853(9) 0.4582(2) 0.1616(2) 0.0400(6) N2 0.14951(9) 0.5560(2) 0.2940(2) 0.0437(6) N3 0.09117(9) 0.5574(2) 0.3194(2) 0.0467(8) C1 0.0998(1) 0.3915(2) 0.0606(3) 0.0397(6) C2 0.0645(1) 0.4146(2) -0.0378(3) 0.0510(12) C3 0.0537(1) 0.3489(3) -0.1316(3) 0.0647(12) C4 0.0785(1) 0.2618(3) -0.1281(3) 0.0697(12) C5 0.1148(2) 0.2398(2) -0.0327(4) 0.0690(12) C6 0.1260(1) 0.3045(2) 0.0632(3) 0.0543(12) C7 0.1609(1) 0.4915(2) 0.2015(3) 0.0400(8) C8 0.0665(1) 0.4914(2) 0.2406(3) 0.0423(8) C9 0.0718(1) 0.5662(2) 0.4543(3) 0.0563(12) C10 0.1153(1) 0.5269(2) 0.5420(3) 0.0560(12) C11 0.1686(1) 0.5365(2) 0.5172(3) 0.0497(12) C12 0.1841(1) 0.5909(2) 0.3998(3) 0.0407(6) C13 0.2458(1) 0.5997(2) 0.3700(3) 0.0467(10) C14 0.2603(1) 0.6734(2) 0.2686(3) 0.0557(12) C15 0.2217(1) 0.7584(2) 0.2595(3) 0.0623(12) C16 0.2117(2) 0.8148(2) 0.3803(3) 0.0663(12) C17 0.1554(2) 0.8644(3) 0.3844(4) 0.0750(14) C18 0.1037(2) 0.8005(3) 0.3790(3) 0.0773(12) C19 0.0900(2) 0.7480(3) 0.5034(3) 0.0693(12) C20 0.0495(1) 0.6651(3) 0.4898(3) 0.0697(14) H2 0.048 0.476 -0.041 0.0659 H3 0.029 0.364 -0.199 0.0836 H4 0.070 0.216 -0.192 0.0899 H5 0.133 0.180 -0.033 0.0899 H6 0.151 0.289 0.130 0.0709 H9 0.039 0.525 0.455 0.0811 H10 0.103 0.497 0.619 0.0735 H11 0.198 0.514 0.572 0.0659 H12 0.171 0.656 0.412 0.0532 H131 0.260 0.536 0.348 0.0621 H132 0.261 0.617 0.454 0.0621 H141 0.260 0.639 0.183 0.0735 H142 0.298 0.696 0.286 0.0735 H151 0.182 0.736 0.226 0.0823 H152 0.238 0.803 0.190 0.0823 H161 0.243 0.865 0.389 0.0887 H162 0.215 0.769 0.460 0.0887 H171 0.154 0.904 0.308 0.1001 H172 0.154 0.904 0.465 0.1001 H181 0.107 0.755 0.310 0.1026 H182 0.071 0.836 0.366 0.1026 H191 0.072 0.803 0.561 0.0963 H192 0.127 0.725 0.550 0.0963 H201 0.029 0.653 0.568 0.0912 H202 0.021 0.693 0.422 0.0912 loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance O1 . C7 . 1.206(3) O2 . C8 . 1.211(3) N1 . C1 . 1.430(4) N1 . C7 . 1.405(3) N1 . C8 . 1.387(4) N2 . N3 . 1.424(3) N2 . C7 . 1.357(4) N2 . C12 . 1.470(4) N3 . C8 . 1.377(4) N3 . C9 . 1.495(4) C1 . C2 . 1.375(4) C1 . C6 . 1.377(4) C2 . C3 . 1.375(5) C2 . H2 . 0.95 C3 . C4 . 1.362(5) C3 . H3 . 0.95 C4 . C5 . 1.364(5) C4 . H4 . 0.95 C5 . C6 . 1.384(5) C5 . H5 . 0.95 C6 . H6 . 0.95 C9 . C10 . 1.497(5) C9 . C20 . 1.537(5) C9 . H9 . 0.982 C10 . C11 . 1.312(4) C10 . H10 . 0.958 C11 . C12 . 1.497(4) C11 . H11 . 0.953 C12 . C13 . 1.518(4) C12 . H12 . 0.976 C13 . C14 . 1.526(4) C13 . H131 . 0.983 C13 . H132 . 0.987 C14 . C15 . 1.516(5) C14 . H141 . 1.021 C14 . H142 . 0.986 C15 . C16 . 1.515(5) C15 . H151 . 1.057 C15 . H152 . 1.039 C16 . C17 . 1.522(5) C16 . H161 . 1.027 C16 . H162 . 1.061 C17 . C18 . 1.532(5) C17 . H171 . 0.984 C17 . H172 . 1.017 C18 . C19 . 1.536(5) C18 . H181 . 0.969 C18 . H182 . 0.947 C19 . C20 . 1.527(5) C19 . H191 . 1.065 C19 . H192 . 1.062 C20 . H201 . 0.975 C20 . H202 . 1.057 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.039(1) -0.001(1) 0.008(1) 0.072(1) -0.018(1) 0.058(1) O2 0.0343(9) -0.008(1) -0.001(1) 0.072(1) -0.010(1) 0.061(1) N1 0.037(1) -0.002(1) 0.000(1) 0.045(1) -0.006(1) 0.038(1) N2 0.034(1) -0.007(1) 0.004(1) 0.055(1) -0.010(1) 0.042(1) N3 0.034(1) -0.006(1) 0.006(1) 0.061(2) -0.012(1) 0.045(1) C1 0.041(1) -0.004(1) 0.002(1) 0.039(1) -0.002(1) 0.039(1) C2 0.054(2) 0.000(2) -0.006(1) 0.051(2) -0.003(2) 0.048(2) C3 0.067(2) -0.011(2) -0.006(2) 0.077(2) -0.017(2) 0.050(2) C4 0.071(2) -0.021(2) 0.015(2) 0.072(2) -0.030(2) 0.066(2) C5 0.082(2) 0.000(2) 0.025(2) 0.039(2) -0.011(2) 0.086(2) C6 0.060(2) 0.007(2) 0.006(2) 0.046(2) 0.005(2) 0.057(2) C7 0.039(1) -0.001(1) 0.002(1) 0.043(2) -0.001(1) 0.038(1) C8 0.041(1) -0.001(1) -0.004(1) 0.046(2) -0.001(1) 0.040(1) C9 0.046(2) -0.010(2) 0.011(1) 0.076(2) -0.013(2) 0.047(2) C10 0.063(2) -0.015(2) 0.006(2) 0.062(2) 0.004(2) 0.043(2) C11 0.053(2) -0.008(2) -0.003(1) 0.051(2) 0.004(2) 0.045(2) C12 0.041(1) -0.004(1) -0.002(1) 0.042(1) -0.002(1) 0.039(1) C13 0.040(1) -0.003(1) -0.006(1) 0.049(2) 0.000(2) 0.051(2) C14 0.048(2) -0.012(2) 0.000(2) 0.062(2) 0.004(2) 0.057(2) C15 0.079(2) -0.011(2) 0.003(2) 0.057(2) 0.011(2) 0.051(2) C16 0.090(2) -0.014(2) -0.007(2) 0.049(2) 0.001(2) 0.060(2) C17 0.102(3) 0.006(2) -0.010(2) 0.053(2) -0.005(2) 0.070(2) C18 0.091(2) 0.033(2) -0.016(2) 0.083(2) -0.005(2) 0.058(2) C19 0.071(2) 0.016(2) 0.002(2) 0.083(2) -0.024(2) 0.054(2) C20 0.055(2) 0.011(2) 0.009(2) 0.095(3) -0.021(2) 0.059(2)