#------------------------------------------------------------------------------ #$Date: 2016-02-16 00:06:40 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176451 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000052.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_5000052 loop_ _publ_author_name M.Dockner N.A.Sasaki C.Riche P.Potier _journal_name_full 'Liebigs Ann.Chem.' _journal_page_first 1267 _journal_year 1997 _chemical_formula_moiety ; C8 H18 N1 O1 1+,Cl1 1- ; _chemical_formula_sum 'C8 H18 Cl N O' _chemical_melting_point 493.15 _chemical_name_common ; (+)-Pseudoconhydrine hydrochloride ; _chemical_name_systematic ; (2S,5S)-2-Propyl-5-hydroxypyridinium chloride ; _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 7.442(2) _cell_length_b 9.400(2) _cell_length_c 14.644(3) _cell_volume 1024.418 _diffrn_ambient_temperature ? _exptl_crystal_colour colorless. _exptl_crystal_density_diffrn 1.17 _refine_ls_R_factor_gt 3.0 _refine_ls_wR_factor_gt 3.0 _cod_original_formula_sum 'C8 H18 Cl1 N1 O1' _cod_database_code 5000052 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 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.7068(2) 0.2426(2) 0.5953(1) C1 C 0.7853(3) 0.0986(2) 0.6077(2) C2 C 0.7450(3) 0.0437(2) 0.7025(1) C3 C 0.8119(4) 0.1478(3) 0.7734(2) C4 C 0.7332(3) 0.2943(3) 0.7574(2) C5 C 0.7723(3) 0.3510(2) 0.6622(1) O1 O 0.8307(3) -0.0907(2) 0.7076(1) C6 C 0.6845(3) 0.4934(2) 0.6428(2) C7 C 0.7394(4) 0.5657(3) 0.5553(2) C8 C 0.6287(6) 0.6946(3) 0.5333(3) Cl1 Cl 0.78380 0.26310 0.38410 H1 H 0.728(3) 0.265(2) 0.544(2) H2 H 0.587(4) 0.240(2) 0.606(1) H3 H 0.755(3) 0.039(2) 0.562(2) H4 H 0.913(4) 0.107(2) 0.601(2) H5 H 0.609(3) 0.037(2) 0.705(2) H6 H 0.950(4) 0.154(3) 0.768(2) H7 H 0.796(3) 0.110(3) 0.837(2) H8 H 0.596(4) 0.293(2) 0.763(2) H9 H 0.759(4) 0.356(3) 0.791(2) H10 H 0.882(3) 0.354(2) 0.652(2) H11 H 0.788(4) -0.130(3) 0.756(2) H12 H 0.542(3) 0.480(2) 0.645(1) H13 H 0.719(4) 0.552(3) 0.693(2) H14 H 0.710(4) 0.502(3) 0.500(2) H15 H 0.858(4) 0.583(3) 0.547(2) H16 H 0.635(5) 0.766(3) 0.585(3) H17 H 0.689(5) 0.747(4) 0.489(3) H18 H 0.501(5) 0.660(4) 0.517(2) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 N 0.68 O 0.68