#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100227.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_1100227 _chemical_formula_sum 'C19 H23 N1 O4' _chemical_formula_moiety ; C19 H23 N1 O4 ; _journal_volume 7 _journal_year 2001 _journal_page_first 4512 _journal_name_full 'Chemistry-A European Journal' loop_ _publ_author_name "T.Bach" "H.Bergmann" "H.Brummerhop" "W.Lewis" "K.Harms" _chemical_name_systematic ; (1RS,5SR,7SR)-3-Aza-2-oxo-1,5,7-trimethylbicyclo[3.3.1]-7-nonanoic acid 3-form ylphenyl ester ; _chemical_melting_point 322.15 _cell_volume 1772.128 _exptl_crystal_colour 'colorless.' _exptl_crystal_density_diffrn 1.235 _exptl_crystal_description 'block' _diffrn_ambient_temperature 203 _refine_ls_R_factor_gt 5.76 _refine_ls_wR_factor_gt 5.76 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,1/2+z 3 -x,-y,-z 4 -1/2-x,-1/2+y,-1/2-z _cell_length_a 11.8180(15) _cell_length_b 9.9465(10) _cell_length_c 16.0820(19) _cell_angle_alpha 90 _cell_angle_beta 110.375(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.2504(2) 0.2846(2) 1.01253(14) O1 O 0.15990(14) 0.47898(17) 1.05434(11) C2 C 0.1445(2) 0.3763(2) 1.00806(14) N1 N 0.03579(19) 0.3446(2) 0.95096(13) H1 H -0.024(3) 0.393(3) 0.9501(17) C3 C -0.0001(2) 0.2207(3) 0.90003(17) H2 H -0.057(2) 0.246(2) 0.8424(16) H3 H -0.047(2) 0.157(2) 0.9312(15) C4 C 0.1063(2) 0.1387(2) 0.89565(15) C5 C 0.1590(2) 0.1939(2) 0.82756(15) H4 H 0.219(2) 0.129(3) 0.8256(15) H5 H 0.096(3) 0.195(3) 0.767(2) C6 C 0.2244(2) 0.3296(2) 0.84775(14) C7 C 0.3076(2) 0.3348(3) 0.94514(15) H6 H 0.378(2) 0.272(2) 0.9496(15) H7 H 0.341(2) 0.423(2) 0.9608(15) C8 C 0.2047(2) 0.1419(3) 0.98756(16) H8 H 0.169(2) 0.107(3) 1.0319(17) H9 H 0.277(2) 0.081(3) 0.9895(17) C9 C 0.3464(2) 0.2900(3) 1.10556(17) H10 H 0.374(3) 0.382(3) 1.1190(19) H11 H 0.420(3) 0.235(3) 1.1074(18) H12 H 0.312(3) 0.255(3) 1.151(2) C10 C 0.0617(3) -0.0050(3) 0.8691(2) H13 H 0.031(3) -0.045(3) 0.914(2) H14 H -0.001(3) -0.001(3) 0.809(2) H15 H 0.129(3) -0.065(3) 0.865(2) C11 C 0.3003(3) 0.3460(3) 0.78707(19) H16 H 0.358(3) 0.272(3) 0.7971(17) H17 H 0.345(3) 0.432(3) 0.8008(19) H18 H 0.244(3) 0.348(3) 0.724(2) O2 O 0.17088(16) 0.56172(17) 0.85735(12) C12 C 0.1434(2) 0.4534(2) 0.82504(14) O3 O 0.03919(14) 0.43128(16) 0.75552(10) C13 C -0.0312(2) 0.5446(2) 0.71796(15) C14 C -0.0838(3) 0.6206(3) 0.7668(2) H19 H -0.068(3) 0.602(3) 0.833(2) C15 C -0.1533(3) 0.7304(3) 0.7272(2) H20 H -0.190(3) 0.785(4) 0.761(2) C16 C -0.1717(2) 0.7616(3) 0.6396(2) H21 H -0.216(3) 0.843(3) 0.6150(19) C17 C -0.1209(2) 0.6821(3) 0.59097(17) C18 C -0.0476(2) 0.5732(2) 0.63129(16) H22 H -0.011(2) 0.518(3) 0.5973(17) C19 C -0.1445(2) 0.7139(3) 0.4966(2) H23 H -0.204(2) 0.799(3) 0.4762(17) O4 O -0.1061(2) 0.6513(2) 0.44895(14)