#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005602.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_2005602 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _chemical_formula_iupac 'C18 H31 N2 O + , Cl O4 - , H2 O' _chemical_formula_moiety 'C18 H31 N2 O (Cl O4 ), H2 O' _chemical_formula_sum 'C18 H33 Cl N2 O6' _chemical_formula_weight 408.91 _symmetry_cell_setting monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.262(2) _cell_length_b 13.774(4) _cell_length_c 8.915(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.49(2) _cell_angle_gamma 90.00 _cell_volume 1013.6(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.340 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 1 1.1567(5) 0.2387(3) 0.6824(4) 0.0413(10) C2 1 1.2186(5) 0.1493(4) 0.7098(6) 0.0408(11) O2 1 1.2667(5) 0.0998(3) 0.6049(4) 0.0563(10) C3 1 1.2334(6) 0.1121(4) 0.8674(6) 0.0504(13) H3A 1 1.3378(6) 0.0806(4) 0.8828(6) 0.060 H3B 1 1.1502(6) 0.0636(4) 0.8808(6) 0.060 C4 1 1.2177(7) 0.1902(5) 0.9854(6) 0.0526(14) H4A 1 1.3135(7) 0.2310(5) 0.9894(6) 0.063 H4B 1 1.2070(7) 0.1607(5) 1.0834(6) 0.063 C5 1 1.0684(6) 0.2507(4) 0.9440(5) 0.0454(12) H5A 1 1.0504(6) 0.2974(4) 1.0230(5) 0.054 H5B 1 0.9741(6) 0.2088(4) 0.9343(5) 0.054 C6 1 1.0906(5) 0.3039(4) 0.7963(5) 0.0402(11) H6 1 1.1720(5) 0.3545(4) 0.8167(5) 0.048 C7 1 0.9346(6) 0.3559(3) 0.7362(6) 0.0377(11) H7 1 0.9117(6) 0.4074(3) 0.8081(6) 0.045 C8 1 0.9684(7) 0.4057(4) 0.5879(6) 0.0481(13) H8A 1 0.8735(7) 0.4410(4) 0.5504(6) 0.058 H8B 1 1.0577(7) 0.4510(4) 0.6015(6) 0.058 C9 1 1.0111(6) 0.3261(4) 0.4785(6) 0.0475(13) H9 1 1.0240(6) 0.3544(4) 0.3789(6) 0.057 C10 1 1.1693(6) 0.2804(5) 0.5332(7) 0.0523(14) H10A 1 1.1991(6) 0.2300(5) 0.4636(7) 0.063 H10B 1 1.2539(6) 0.3293(5) 0.5359(7) 0.063 C11 1 0.8816(6) 0.2465(4) 0.4678(5) 0.0372(11) H11 1 0.9270(6) 0.1884(4) 0.5170(5) 0.045 C12 1 0.8370(7) 0.2203(5) 0.3060(6) 0.0546(15) H12A 1 0.9330(7) 0.1973(5) 0.2581(6) 0.066 H12B 1 0.7993(7) 0.2782(5) 0.2531(6) 0.066 C13 1 0.7065(7) 0.1428(5) 0.2923(6) 0.0556(14) H13A 1 0.6779(7) 0.1306(5) 0.1873(6) 0.067 H13B 1 0.7461(7) 0.0827(5) 0.3372(6) 0.067 C14 1 0.5605(7) 0.1778(4) 0.3716(6) 0.0486(13) H14A 1 0.5174(7) 0.2355(4) 0.3218(6) 0.058 H14B 1 0.4772(7) 0.1282(4) 0.3664(6) 0.058 C15 1 0.6037(6) 0.2008(4) 0.5330(5) 0.0407(11) H15A 1 0.5077(6) 0.2235(4) 0.5811(5) 0.049 H15B 1 0.6400(6) 0.1419(4) 0.5837(5) 0.049 N16 1 0.7336(4) 0.2762(3) 0.5508(4) 0.0317(8) H161 1 0.6925(48) 0.3283(34) 0.5134(46) 0.016(10) C17 1 0.7796(5) 0.2942(3) 0.7168(5) 0.0325(9) H17 1 0.8045(5) 0.2307(3) 0.7617(5) 0.039 C18 1 0.6361(6) 0.3354(4) 0.7992(6) 0.0453(12) H18 1 0.5422(6) 0.2943(4) 0.7732(6) 0.054 C19 1 0.6665(8) 0.3288(5) 0.9690(6) 0.0581(15) H19A 1 0.6862(51) 0.2624(7) 0.9970(8) 0.087 H19B 1 0.5732(23) 0.3523(30) 1.0183(6) 0.087 H19C 1 0.7591(34) 0.3675(26) 0.9985(9) 0.087 C20 1 0.5902(9) 0.4393(5) 0.7547(8) 0.076(2) H20A 1 0.5737(59) 0.4432(10) 0.6476(10) 0.114 H20B 1 0.6758(28) 0.4827(7) 0.7869(49) 0.114 H20C 1 0.4922(34) 0.4573(14) 0.8016(46) 0.114 Cl1 1 0.76868(15) 1.0000 0.8502(2) 0.0517(4) O11 1 0.8545(6) 1.0311(4) 0.7245(6) 0.087(2) O12 1 0.6454(6) 1.0698(4) 0.8739(6) 0.092(2) O13 1 0.6997(7) 0.9075(4) 0.8160(7) 0.093(2) O14 1 0.8745(6) 0.9938(5) 0.9786(6) 0.093(2) O1W 1 1.4020(7) -0.0766(4) 0.6280(6) 0.079(2) H1W 1 1.4905(84) -0.0741(50) 0.6854(77) 0.067(13) H2W 1 1.3680(72) -0.0130(59) 0.6391(66) 0.067(13)