#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012224.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_2012224 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1079 _journal_page_last 1080 _publ_section_title ; (1S)-(Z)-N-(3'-Methylbut-1'-ylidene)-2-benzyloxy-1-phenylethylamine N-oxide ; loop_ _publ_author_name 'Drouard, David' 'Py, Sandrine' "Averbuch, Marie-Th\'er\`ese" 'Philouze, Christian' "Vall\'ee, Yannick" _chemical_formula_moiety 'C20 H25 N O2 ' _chemical_formula_sum 'C20 H25 N O2' _[local]_cod_chemical_formula_sum_orig 'C20 H25 N O2 ' _chemical_formula_weight 311.42 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' _cell_length_a 5.639(3) _cell_length_b 15.073(8) _cell_length_c 21.113(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1794.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.153 _diffrn_ambient_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O(1) 1.0157(2) .60201(7) .20594(5) .0570(3) Uani d ? . 1.000 O(2) .8122(3) .63580(6) .35059(5) .0666(4) Uani d ? . 1.000 N(1) .7906(3) .61086(7) .21842(5) .0440(3) Uani d ? . 1.000 C(1) .3874(4) .7551(2) .08110(10) .1142(8) Uani d ? . 1.000 C(2) .6813(5) .87610(10) .08830(10) .0930(7) Uani d ? . 1.000 C(3) .5635(4) .79930(10) .12320(7) .0676(5) Uani d ? . 1.000 C(4) .7509(4) .73471(9) .14632(7) .0542(4) Uani d ? . 1.000 C(5) .6576(3) .66859(9) .19188(7) .0492(4) Uani d ? . 1.000 C(6) .6908(3) .54645(9) .26453(6) .0461(4) Uani d ? . 1.000 C(7) .8337(4) .54957(9) .32493(7) .0564(5) Uani d ? . 1.000 C(8) .9369(4) .64590(10) .40886(8) .0710(5) Uani d ? . 1.000 C(9) .8064(4) .60480(10) .46396(7) .0560(4) Uani d ? . 1.000 C(10) .5951(4) .64050(10) .48294(9) .0752(6) Uani d ? . 1.000 C(11) .4733(4) .6062(2) .53340(10) .0999(7) Uani d ? . 1.000 C(12) .5608(6) .5342(2) .56471(8) .1023(8) Uani d ? . 1.000 C(13) .7693(6) .49770(10) .54691(9) .0999(7) Uani d ? . 1.000 C(14) .8929(5) .53360(10) .49556(8) .0725(6) Uani d ? . 1.000 C(15) .6724(3) .45506(9) .23566(6) .0438(4) Uani d ? . 1.000 C(16) .8541(3) .39390(10) .24039(8) .0516(4) Uani d ? . 1.000 C(17) .8275(3) .30980(10) .21341(7) .0559(4) Uani d ? . 1.000 C(18) .6257(4) .28820(10) .18187(8) .0608(5) Uani d ? . 1.000 C(19) .4472(4) .34860(10) .17613(8) .0704(6) Uani d ? . 1.000 C(20) .4688(4) .43230(10) .20305(8) .0611(5) Uani d ? . 1.000 H(1) .4657 .7327 .0446 .137 Uiso c ? . 1.000 H(2) .3141 .7076 .1032 .137 Uiso c ? . 1.000 H(3) .2702 .7969 .0685 .137 Uiso c ? . 1.000 H(4) .7696 .8538 .0535 .112 Uiso c ? . 1.000 H(5) .5631 .9158 .0734 .112 Uiso c ? . 1.000 H(6) .7847 .9066 .1164 .112 Uiso c ? . 1.000 H(7) .4821 .8225 .1590 .081 Uiso c ? . 1.000 H(8) .8737 .7674 .1664 .065 Uiso c ? . 1.000 H(9) .8138 .7041 .1108 .065 Uiso c ? . 1.000 H(10) .4932 .6691 .2017 .059 Uiso c ? . 1.000 H(11) .5344 .5654 .2744 .055 Uiso c ? . 1.000 H(12) .9954 .5371 .3161 .068 Uiso c ? . 1.000 H(13) .7743 .5071 .3542 .068 Uiso c ? . 1.000 H(14) 1.0875 .6181 .4050 .085 Uiso c ? . 1.000 H(15) .9579 .7074 .4170 .085 Uiso c ? . 1.000 H(16) .5317 .6899 .4607 .090 Uiso c ? . 1.000 H(17) .3284 .6326 .5466 .120 Uiso c ? . 1.000 H(18) .4748 .5096 .5992 .123 Uiso c ? . 1.000 H(19) .8312 .4480 .5691 .120 Uiso c ? . 1.000 H(20) 1.0390 .5078 .4827 .087 Uiso c ? . 1.000 H(21) .9965 .4089 .2619 .062 Uiso c ? . 1.000 H(22) .9515 .2674 .2172 .067 Uiso c ? . 1.000 H(23) .6090 .2308 .1638 .073 Uiso c ? . 1.000 H(24) .3072 .3334 .1536 .085 Uiso c ? . 1.000 H(25) .3433 .4739 .1991 .073 Uiso c ? . 1.000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O(1) .0488(6) .0552(5) .0668(6) -.0002(7) .0071(6) .0064(6) O(2) .1100(10) .0432(4) .0469(5) .0041(8) -.0041(8) -.0039(4) N(1) .0554(8) .0378(5) .0389(6) .0010(8) .0024(7) .0014(5) C(1) .0720(10) .147(2) .124(2) -.009(2) -.024(2) .059(2) C(2) .132(2) .0605(9) .0860(10) .0100(10) -.002(2) .0256(9) C(3) .0880(10) .0623(9) .0528(9) .0240(10) .0080(10) .0163(8) C(4) .0700(10) .0458(7) .0471(7) -.0040(10) -.0034(9) .0079(7) C(5) .0570(10) .0426(6) .0476(7) .0055(9) .0016(9) .0056(6) C(6) .0519(9) .0438(7) .0425(8) .0076(9) .0103(8) .0057(6) C(7) .0800(10) .0449(7) .0439(8) .0060(10) -.0010(9) .0027(6) C(8) .1000(10) .0603(8) .0524(9) -.0140(10) .0040(10) -.0076(8) C(9) .0750(10) .0533(7) .0395(8) .0000(10) -.0030(10) -.0109(7) C(10) .0800(10) .0810(10) .0640(10) .006(2) -.0070(10) -.0060(10) C(11) .0860(10) .130(2) .0830(10) -.021(2) .0220(10) -.0380(10) C(12) .140(2) .110(2) .0570(10) -.049(2) .0220(10) -.0080(10) C(13) .159(2) .0740(10) .0670(10) -.011(2) -.022(2) .0130(10) C(14) .089(2) .0612(9) .0670(10) .0110(10) -.0040(10) .0010(9) C(15) .0496(9) .0424(6) .0393(7) .0043(8) .0052(8) .0080(6) C(16) .0510(10) .0470(7) .0572(8) .0040(10) -.0030(9) -.0032(7) C(17) .0610(10) .0478(7) .0585(9) .0065(9) .0020(10) -.0026(8) C(18) .0740(10) .0482(7) .0604(9) -.0100(10) .0070(10) -.0042(7) C(19) .0640(10) .0720(10) .0750(10) -.0180(10) -.0100(10) -.0070(10) C(20) .0470(10) .0614(9) .0750(10) .0030(10) -.0070(10) .0064(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 N1 . . 1.303(2) yes N1 C5 . . 1.278(2) yes N1 C6 . . 1.486(2) yes C4 C5 . . 1.482(2) yes C6 C7 . . 1.509(2) yes C6 C15 . . 1.510(2) yes O2 C7 . . 1.413(2) no O2 C8 . . 1.425(2) no C1 C3 . . 1.491(3) no C2 C3 . . 1.524(3) no C3 C4 . . 1.518(3) no C8 C9 . . 1.509(2) no C9 C10 . . 1.367(3) no C9 C14 . . 1.355(2) no C10 C11 . . 1.369(3) no C11 C12 . . 1.363(3) no C12 C13 . . 1.351(4) no C13 C14 . . 1.398(3) no C15 C16 . . 1.382(2) no C15 C20 . . 1.382(2) no C16 C17 . . 1.398(2) no C17 C18 . . 1.358(3) no C18 C19 . . 1.363(3) no C19 C20 . . 1.388(2) no C1 H1 . . .95 no C1 H2 . . .95 no C1 H3 . . .95 no C2 H4 . . .95 no C2 H5 . . .95 no C2 H6 . . .95 no C3 H7 . . .95 no C4 H8 . . .95 no C4 H9 . . .95 no C5 H10 . . .95 no C6 H11 . . .95 no C7 H12 . . .95 no C7 H13 . . .95 no C8 H14 . . .95 no C8 H15 . . .95 no C10 H16 . . .95 no C11 H17 . . .95 no C12 H18 . . .95 no C13 H19 . . .95 no C14 H20 . . .95 no C16 H21 . . .95 no C17 H22 . . .95 no C18 H23 . . .95 no C19 H24 . . .95 no C20 H25 . . .95 no _cod_database_code 2012224