#------------------------------------------------------------------------------ #$Date: 2016-03-04 14:54:35 +0200 (Fri, 04 Mar 2016) $ #$Revision: 177549 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/02/1100249.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_1100249 loop_ _publ_author_name 'Bach, Thorsten' 'Bergmann, Hermann' 'Harms, Klaus' _publ_section_title ; Enantioselective Photochemical Reactions of 2-Pyridones in Solution ; _journal_coden_ASTM ORLEF7 _journal_issue 4 _journal_name_full 'Organic Letters' _journal_page_first 601 _journal_page_last 603 _journal_paper_doi 10.1021/ol007004t _journal_volume 3 _journal_year 2001 _chemical_formula_moiety 'C21 H29 N1 O3' _chemical_formula_sum 'C21 H29 N O3' _chemical_name_systematic ; 7-Neomenthyloxycarbonyl-7-azatricyclo(4.2.2.1^2,5^)undec-3,9-dien-8-one ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.2624(4) _cell_length_b 8.5410(5) _cell_length_c 30.4681(18) _cell_volume 1889.880 _diffrn_ambient_temperature 193 _exptl_crystal_colour colorless. _exptl_crystal_density_diffrn 1.207 _exptl_crystal_description prism _refine_ls_R_factor_gt 3.44 _refine_ls_wR_factor_gt 3.44 _cod_original_formula_sum 'C21 H29 N1 O3' _cod_database_code 1100249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.7263(2) 0.16135(12) 0.20213(4) C1 C 0.7663(3) 0.02611(18) 0.19446(6) N1 N 0.7740(2) -0.03961(14) 0.15237(5) C2 C 0.8174(3) -0.21125(18) 0.15037(7) H1 H 0.848(3) -0.2323(19) 0.1190(6) C3 C 0.9854(3) -0.2362(2) 0.17804(8) H2 H 1.097(3) -0.293(2) 0.1661(6) C4 C 0.9839(3) -0.1756(2) 0.21765(8) H3 H 1.082(3) -0.191(2) 0.2371(6) C5 C 0.8109(3) -0.0917(2) 0.23051(7) H4 H 0.829(3) -0.032(2) 0.2563(7) C6 C 0.6379(3) -0.2063(2) 0.23706(8) H5 H 0.575(3) -0.173(2) 0.2630(7) C7 C 0.5197(3) -0.2122(2) 0.19581(8) H6 H 0.480(3) -0.112(3) 0.1826(7) H7 H 0.404(3) -0.274(2) 0.2042(6) C8 C 0.6437(3) -0.3092(2) 0.16584(8) H8 H 0.583(3) -0.341(2) 0.1403(6) C9 C 0.7000(3) -0.4353(2) 0.19850(8) H9 H 0.744(3) -0.538(2) 0.1877(7) C10 C 0.6980(3) -0.3776(2) 0.23826(8) H10 H 0.732(3) -0.427(2) 0.2656(7) O2 O 0.6916(3) -0.04769(16) 0.08044(5) C11 C 0.7109(3) 0.02703(19) 0.11354(7) O3 O 0.67677(18) 0.17888(12) 0.11745(4) C12 C 0.5774(3) 0.2555(2) 0.08145(6) H11 H 0.542(2) 0.1748(19) 0.0601(5) C13 C 0.4080(3) 0.3334(2) 0.10044(7) H12 H 0.452(2) 0.420(2) 0.1209(6) C14 C 0.3074(4) 0.4129(3) 0.06213(8) H13 H 0.262(3) 0.335(3) 0.0401(7) H14 H 0.199(3) 0.459(3) 0.0726(7) C15 C 0.4291(4) 0.5323(3) 0.03924(9) H15 H 0.455(3) 0.612(3) 0.0604(8) H16 H 0.369(3) 0.575(3) 0.0129(8) C16 C 0.6110(4) 0.4635(2) 0.02367(7) H17 H 0.585(3) 0.390(2) -0.0006(7) C17 C 0.7057(3) 0.3727(2) 0.06038(7) H18 H 0.753(3) 0.445(2) 0.0857(6) H19 H 0.818(3) 0.327(2) 0.0488(6) C18 C 0.2874(3) 0.2246(2) 0.12878(7) H20 H 0.369(3) 0.183(2) 0.1505(6) C19 C 0.2101(4) 0.0837(3) 0.10385(9) H21 H 0.136(3) 0.015(3) 0.1247(8) H22 H 0.120(3) 0.122(3) 0.0804(8) H23 H 0.310(4) 0.022(3) 0.0867(9) C20 C 0.1334(4) 0.3146(3) 0.15170(9) H24 H 0.190(3) 0.406(3) 0.1670(7) H25 H 0.059(4) 0.245(3) 0.1764(11) H26 H 0.041(3) 0.345(3) 0.1299(8) C21 C 0.7390(6) 0.5897(3) 0.00529(9) H27 H 0.752(3) 0.673(3) 0.0309(7) H28 H 0.676(4) 0.649(3) -0.0201(8) H29 H 0.860(4) 0.547(3) -0.0030(9) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68