#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100189.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_1100189 _chemical_formula_sum 'C22 H28.66 N2 O2.33' _chemical_formula_moiety ; C22 H28 N2 O2,0.33(H2 O1) ; _journal_year 2001 _journal_page_first 1395 _journal_name_full 'Synthesis' loop_ _publ_author_name "T.Bach" "H.Bergmann" "B.Grosch" "K.Harms" "E.Herdtweck" _chemical_name_systematic ; ent-1,5,7-Trimethyl-7-(5',6',7',8'-tetrahydro-1'-oxa-3'-azacyclopenta(b)naphth alen-2'-yl)-3-azabicyclo(3.3.1)nonan-2-one hydrate ; _cell_volume 1994.283 _exptl_crystal_colour 'colorless.' _exptl_crystal_density_diffrn 1.194 _exptl_crystal_description 'fragment' _diffrn_ambient_temperature 173 _refine_ls_R_factor_gt 3.05 _refine_ls_wR_factor_gt 3.05 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 7.6041(8) _cell_length_b 15.9342(11) _cell_length_c 16.4592(11) _cell_angle_alpha 90 _cell_angle_beta 90 _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 O1 O -0.02644(15) 0.19869(7) 0.50173(6) O2 O -0.10080(13) 0.35399(6) 0.62452(6) N1 N 0.21282(14) 0.20677(7) 0.58063(7) N2 N 0.15403(16) 0.37758(7) 0.69103(7) C1 C -0.04439(18) 0.13067(9) 0.63303(9) C2 C 0.04882(17) 0.18117(8) 0.56615(8) C3 C 0.32426(18) 0.18614(10) 0.65017(9) C4 C 0.22310(18) 0.14683(8) 0.72102(8) C5 C -0.14810(19) 0.19223(9) 0.68724(10) C6 C -0.0356(2) 0.25581(9) 0.73469(8) C7 C 0.1235(2) 0.21162(10) 0.77308(8) C8 C 0.0912(2) 0.08472(9) 0.68525(9) C9 C -0.1721(3) 0.06844(12) 0.59422(14) C10 C 0.3565(3) 0.10163(13) 0.77563(12) C11 C -0.1487(3) 0.29613(14) 0.80255(12) C12 C -0.09444(19) 0.47647(9) 0.53157(9) C13 C -0.02847(18) 0.42646(8) 0.59271(8) C14 C 0.12760(19) 0.44167(8) 0.63285(8) C15 C 0.2275(2) 0.51122(9) 0.61150(8) C16 C 0.2814(2) 0.63646(9) 0.52248(9) C17 C 0.1792(3) 0.70239(12) 0.47241(13) C18 C 0.0768(3) 0.65919(13) 0.40465(17) C19 C -0.0613(2) 0.60184(9) 0.44114(10) C20 C 0.00681(18) 0.54630(8) 0.50955(8) C21 C 0.16715(18) 0.56345(8) 0.54930(8) C22 C 0.01851(18) 0.32930(8) 0.68254(8) C23? C -0.0613(2) 0.60184(9) 0.44114(10) C24? C 0.088(3) 0.6839(13) 0.4487(17) C25? C 0.2814(2) 0.63646(9) 0.52248(9) C26? C 0.281(3) 0.6641(13) 0.4480(14) O3 O 0.0376(5) 0.1191(3) 0.3144(3) H1 H 0.384(2) 0.2394(11) 0.6682(9) H2 H 0.204(2) 0.2559(11) 0.7912(10) H3 H -0.240(2) 0.2206(10) 0.6569(9) H4 H -0.210(2) 0.1577(11) 0.7291(10) H5 H 0.418(2) 0.1436(11) 0.6323(10) H6 H -0.236(3) 0.0361(16) 0.6350(15) H7 H -0.267(3) 0.0994(12) 0.5592(12) H8 H -0.102(3) 0.0286(14) 0.5574(13) H9 H 0.424(3) 0.0549(15) 0.7426(14) H10 H 0.073(2) 0.1792(10) 0.8226(9) H11 H 0.156(2) 0.0440(11) 0.6512(10) H12 H 0.027(2) 0.0531(11) 0.730(1) H13 H -0.075(4) 0.3377(17) 0.8362(14) H14 H -0.195(3) 0.2500(15) 0.8383(13) H15 H -0.208(2) 0.4656(10) 0.5071(10) H16 H 0.336(2) 0.5203(11) 0.6375(10) H17 H 0.338(2) 0.6607(11) 0.5721(11) H18 H 0.380(2) 0.6121(11) 0.4927(11) H19 H 0.262(3) 0.7437(12) 0.4485(11) H20 H 0.090(2) 0.7363(11) 0.5079(11) H21 H 0.162(3) 0.6244(13) 0.3716(11) H22 H 0.018(3) 0.7007(13) 0.3699(12) H23 H -0.168(3) 0.6377(12) 0.4612(11) H24 H -0.116(2) 0.5658(12) 0.3982(11) H25 H 0.441(3) 0.1412(13) 0.7967(12) H26 H 0.290(3) 0.0786(13) 0.8226(13) H27 H -0.256(3) 0.3274(14) 0.7775(12) H28 H 0.270(2) 0.2373(10) 0.5418(10) H29? H 0.25070 0.68460 0.55770 H30? H 0.40440 0.62120 0.53550 H31? H 0.31240 0.62030 0.40780 H32? H 0.35550 0.71440 0.44040 H33? H 0.06440 0.72310 0.40330 H34? H 0.06230 0.71450 0.49970 H35? H -0.18350 0.62070 0.45110 H36? H -0.05430 0.57350 0.38770 H37 H -0.08640 0.12590 0.28430 H38 H 0.06060 0.07550 0.36190 _cod_database_code 1100189