#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005264.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_2005264 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 2090 _journal_page_last 2092 _publ_section_title ; 1-Phenyl-2-(propylamino)pentane, a Memory Enhancer ; _chemical_formula_iupac 'C14 H24 N1 1+, Cl 1-' _chemical_formula_sum 'C14 H24 Cl1 N1' _chemical_formula_weight 241.79 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _symmetry_space_group_name_H-M 'P 21' _cell_length_a 7.665(1) _cell_length_b 14.816(1) _cell_length_c 13.237(1) _cell_angle_alpha 90 _cell_angle_beta 93.830(1) _cell_angle_gamma 90 _cell_volume 1500.0(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.071 _cell_measurement_temperature 296(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 Cl1 1 -0.5676(1) 1.12060(7) 1.02645(9) .0655(3) N1 1 -0.9531(4) 1.1664(3) 1.0732(3) .0575(8) H1A 1 -0.8409(4) 1.1545(3) 1.0619(3) .059(6) H1B 1 -0.9652(4) 1.2268(3) 1.0737(3) .059(6) C1 1 -01.142(1) 1.1485(6) .8000(5) .106(2) H1C 1 -01.113(1) 1.1805(6) .7404(5) .27(2) H1D 1 -01.262(1) 1.1608(6) .8130(5) .27(2) H1E 1 -01.128(1) 1.0849(6) .7898(5) .27(2) C2 1 -01.0233(8) 1.1790(5) .8896(4) .088(2) H2A 1 -01.0368(8) 1.2435(5) .8992(4) .166(9) H2B 1 -0.9026(8) 1.1675(5) .8760(4) .166(9) C3 1 -01.0657(6) 1.1300(4) .9856(3) .067(1) H3A 1 -01.1880(6) 1.1386(4) .9976(3) .166(9) H3B 1 -01.0447(6) 1.0659(4) .9782(3) .166(9) C4 1 -0.9866(6) 1.1320(3) 1.1754(3) .062(1) H4 1 -0.9020(6) 1.1616(3) 1.2234(3) .08(1) C5 1 -01.1690(6) 1.1636(4) 1.2017(3) .074(1) H5A 1 -01.1799(6) 1.2276(4) 1.1870(3) .166(9) H5B 1 -01.2560(6) 1.1323(4) 1.1582(3) .166(9) C6 1 -01.2084(6) 1.1480(3) 1.3109(4) .064(1) C7 1 -01.3463(7) 1.0945(4) 1.3353(5) .082(2) H7 1 -01.4163(7) 1.0667(4) 1.2843(5) .14(1) C8 1 -01.380(1) 1.0821(5) 1.4349(6) .104(2) H8 1 -01.471(1) 1.0443(5) 1.4511(6) .14(1) C9 1 -01.282(1) 1.1250(7) 1.5107(5) .102(2) H9 1 -01.306(1) 1.1169(7) 1.5780(5) .14(1) C10 1 -01.1491(9) 1.1785(6) 1.4873(4) .096(2) H10 1 -01.0831(9) 1.2083(6) 1.5385(4) .14(1) C11 1 -01.1100(7) 1.1898(5) 1.3882(4) .078(1) H11 1 -01.0161(7) 1.2260(5) 1.3732(4) .14(1) C12 1 -0.9539(9) 1.0311(4) 1.1845(5) .094(2) H12A 1 -0.8648(9) 1.0146(4) 1.1392(5) .166(9) H12B 1 -01.0604(9) .9996(4) 1.1621(5) .166(9) C13 1 -0.896(2) .9990(9) 1.2907(8) .163(5) H13A 1 -0.798(2) 1.0359(9) 1.3157(8) .166(9) H13B 1 -0.991(2) 1.0102(9) 1.3340(8) .166(9) C14 1 -0.846(2) .9069(8) 1.302(1) .175(5) H14A 1 -0.813(2) .8946(8) 1.371(1) .27(2) H14B 1 -0.750(2) .8949(8) 1.261(1) .27(2) H14C 1 -0.943(2) .8691(8) 1.280(1) .27(2) Cl1' 1 -0.9633(2) .87549(8) .9270(1) .0736(3) N1' 1 -0.5602(5) .9271(2) .9280(3) .0580(8) H1'1 1 -0.5767(5) .9824(2) .9538(3) .059(6) H1'2 1 -0.6656(5) .9009(2) .9170(3) .059(6) C1' 1 -0.402(1) .8230(6) 1.1814(5) .117(3) H1'3 1 -0.448(1) .8260(6) 1.2470(5) .27(2) H1'4 1 -0.286(1) .8484(6) 1.1848(5) .27(2) H1'5 1 -0.397(1) .7611(6) 1.1603(5) .27(2) C2' 1 -0.5212(9) .8765(6) 1.1046(4) .093(2) H2'1 1 -0.6383(9) .8515(6) 1.1016(4) .166(9) H2'2 1 -0.5277(9) .9390(6) 1.1262(4) .166(9) C3' 1 -0.4514(7) .8723(4) 1.0033(4) .076(1) H3'1 1 -0.4494(7) .8100(4) .9809(4) .166(9) H3'2 1 -0.3322(7) .8947(4) 1.0074(4) .166(9) C4' 1 -0.4760(7) .9362(3) .8285(4) .064(1) H4' 1 -0.3567(7) .9561(3) .8483(4) .08(1) C5' 1 -0.4508(8) .8451(4) .7806(4) .075(1) H5'1 1 -0.5632(8) .8150(4) .7720(4) .166(9) H5'2 1 -0.3755(8) .8088(4) .8262(4) .166(9) C6' 1 -0.3715(7) .8500(3) .6785(4) .072(1) C7' 1 -0.2116(7) .8866(4) .6684(4) .081(1) H7' 1 -0.1478(7) .9081(4) .7256(4) .14(1) C8' 1 -0.1411(9) .8926(5) .5754(5) .096(2) H8' 1 -.0323(9) .9192(5) .5696(5) .14(1) C9' 1 -0.234(1) .8588(6) .4915(6) .108(2) H9' 1 -0.187(1) .8618(6) .4285(6) .14(1) C10' 1 -0.391(1) .8215(6) .5004(5) .107(2) H10' 1 -0.454(1) .7981(6) .4438(5) .14(1) C11' 1 -0.460(1) .8179(5) .5940(4) .093(2) H11' 1 -0.570(1) .7927(5) .5993(4) .14(1) C12' 1 -0.550(1) 1.0115(7) .7657(6) .121(3) H12C 1 -0.551(1) 1.0656(7) .8069(6) .166(9) H12D 1 -0.475(1) 1.0228(7) .7111(6) .166(9) C13' 1 -0.709(1) .9961(9) .7268(9) .146(4) H13C 1 -0.789(1) .9918(9) .7802(9) .166(9) H13D 1 -0.713(1) .9396(9) .6895(9) .166(9) C14' 1 -0.769(1) 1.0853(8) .6457(7) .137(3) H14D 1 -0.885(1) 1.0755(8) .6163(7) .27(2) H14E 1 -0.689(1) 1.0889(8) .5930(7) .27(2) H14F 1 -0.766(1) 1.1408(8) .6833(7) .27(2)