#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005287.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_2005287 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 2100 _journal_page_last 2102 _publ_section_title ; 4-(4-Chlorophenyl)-4-hydroxy-N,N-dimethyl-\a,\a-diphenyl- 1-piperidinebutanamide N-Oxide Hydrate (Loperamide N-Oxide Hydrate)^*^ ^*^ Internal code of the Janssen Research Foundation: R58425. ; _chemical_formula_iupac 'C29 H33 Cl1 N2 O3, 2.25H2 O' _chemical_formula_moiety 'C29 H33 Cl1 N2 O3, 2.25H2 O' _chemical_formula_sum 'C29 H37.5 Cl1 N2 O5.25' _chemical_formula_weight 533.58 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz X,Y,Z '-X,-Y,-Z' '-X,Y,1/2-Z' '+X,-Y,1/2+Z' '1/2+X,1/2+Y,Z' '1/2-X,1/2-Y,-Z' '1/2-X,1/2+Y,1/2-Z' '1/2+X,1/2-Y,1/2+Z' _symmetry_space_group_name_H-M 'C 2/c' _cell_length_a 17.0543(7) _cell_length_b 9.6959(6) _cell_length_c 35.025(2) _cell_angle_alpha 90 _cell_angle_beta 96.813(4) _cell_angle_gamma 90 _cell_volume 5750.8(5) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_meas 1.232 _cell_measurement_radiation 'Cu K\a' _cell_measurement_wavelength 1.54184 _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl1 .49358(6) .0675(1) .59032(2) .1005(4) C2 .4530(2) .0171(4) .63160(8) .066(1) C3 .4391(2) .1156(3) .65793(8) .063(1) C4 .4058(2) .0761(3) .69033(8) .0570(9) C5 .3867(2) -.0603(3) .69691(7) .0515(9) C6 .4019(2) -0.1577(3) .66957(8) .064(1) C7 .4347(2) -0.1192(4) .63699(9) .073(1) C8 .3492(1) -0.1016(2) .73260(7) .0486(8) C9 .2636(1) -.0497(3) .72898(7) .0499(9) C10 .2248(2) -.0770(3) .76459(7) .0508(9) N11 .2701(1) -.0131(2) .79972(6) .0474(7) C12 .3530(1) -.0695(3) .80420(7) .0527(9) C13 .3938(2) -.0407(3) .76942(7) .0545(9) O14 .3522(1) -0.2472(2) .73796(6) .0616(7) O15 .2729(1) .1297(2) .79532(5) .0528(6) C16 .2284(2) -.0482(3) .83387(7) .0570(9) C17 .2615(2) .0302(3) .87009(7) .056(1) C18 .2472(2) -.0399(3) .90881(8) .0560(9) C19 .1579(2) -.0276(3) .91294(9) .064(1) O20 .1136(1) .0278(3) .88721(7) .0870(9) N21 .1283(2) -.0734(3) .94447(8) .0761(9) C22 .0433(2) -.0614(4) .9458(1) .101(2) C23 .1718(2) -0.1398(4) .9776(1) .091(1) C24 .2935(2) .0484(3) .94086(8) .063(1) C25 .2775(3) .1877(4) .9425(1) .090(1) C26 .3176(4) .2726(5) .9695(1) .127(2) C27 .3753(4) .2180(7) .9961(1) .127(3) C28 .3919(3) .0806(6) .9954(1) .111(2) C29 .3513(2) -.0052(4) .96760(9) .083(1) C30 .2758(2) -0.1888(3) .90703(8) .059(1) C31 .2257(2) -0.3014(3) .90576(9) .072(1) C32 .2524(2) -0.4332(4) .8994(1) .098(2) C33 .3286(3) -0.4561(4) .8939(1) .104(2) C34 .3796(2) -0.3455(4) .8947(1) .094(2) C35 .3538(2) -0.2151(3) .9011(1) .075(1) O36 .5 -0.3831(3) .75 .120(2) O37 .5 -0.6670(9) .75 .207(8) O38 .5053(5) -0.5274(9) .6752(2) .185(4) O39 .6135(4) -0.7222(7) .6595(2) .106(3) O40 .5907(5) -0.7157(9) .6962(6) .272(9) H3 .4518(2) .2075(3) .65410(8) .079 H4 .3959(2) .1428(3) .70823(8) .071 H6 .3898(2) -0.2499(3) .67328(8) .079 H7 .4444(2) -0.1849(4) .61880(9) .092 H9A .2629(1) .0487(3) .72394(7) .062 H9B .2334(1) -.0947(3) .70726(7) .062 H10A .2211(2) -0.1758(3) .76838(7) .064 H10B .1716(2) -.0399(3) .76119(7) .064 H12A .3829(1) -.0281(3) .82659(7) .066 H12B .3514(1) -0.1683(3) .80838(7) .066 H13A .4466(2) -.0793(3) .77327(7) .068 H13B .3986(2) .0582(3) .76635(7) .068 H14 .3129(9) -0.2826(4) .7262(7) .077 H16A .2331(2) -0.1465(3) .83878(7) .071 H16B .1727(2) -.0268(3) .82797(7) .071 H17A .2380(2) .1215(3) .86923(7) .07 H17B .3179(2) .0417(3) .86976(7) .07 H22A .0293(3) -0.107(2) .9684(4) .126 H22B .0156(2) -0.104(2) .9233(4) .126 H22C .0290(3) .0343(5) .9465(7) .126 H23A .1501(9) -0.230(1) .9809(4) .114 H23B .168(1) -.085(1) 1.0001(2) .114 H23C .2263(4) -0.148(2) .9736(3) .114 H25 .2383(3) .2252(4) .9248(1) .112 H26 .3059(4) .3663(5) .9698(1) .158 H27 .4028(4) .2747(7) 1.0144(1) .159 H28 .4305(3) .0437(6) 1.0135(1) .138 H29 .3633(2) -.0987(4) .96718(9) .104 H31 .1730(2) -0.2882(3) .90923(9) .091 H32 .2175(2) -0.5071(4) .8990(1) .122 H33 .3462(3) -0.5450(4) .8896(1) .13 H34 .4319(2) -0.3598(4) .8908(1) .118 H35 .3892(2) -0.1420(3) .9016(1) .094 H36 .44 -0.3319 .7502 .275 H37 .5 -0.6216 .7195 .15 H38A .52 -0.4466 .6868 .21 H38B .46 -0.5066 .6599 .21 H39A .58 -0.6367 .6751 .127 H39B .66 -0.7805 .6822 .127