#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200687.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_2200687 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o953 _journal_page_last o955 _publ_section_title ; N,N'-Bis[(4-ethoxyphenyl)aminoacetyl]-4,5-dimethyl-o-phenylenediamine ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Kruszynski, Rafal' 'Bartczak, Tadeusz J.' 'Mikiciuk-Olasik, El\.zbieta' _chemical_formula_moiety 'C28 H34 N4 O4' _chemical_formula_sum 'C28 H34 N4 O4' _chemical_formula_iupac 'C28 H34 N4 O4' _chemical_formula_weight 490.59 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.6542(11) _cell_length_b 14.3344(14) _cell_length_c 12.7220(12) _cell_angle_alpha 90.00 _cell_angle_beta 95.606(9) _cell_angle_gamma 90.00 _cell_volume 2659.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.225 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N11 .84417(12) .11954(12) .21384(13) .0456(4) Uani d . 1 . . N H11 .8428(18) .1569(19) .156(2) .072(8) Uiso d . 1 . . H N12 1.02773(13) -.03087(13) .14878(16) .0529(5) Uani d . 1 . . N H12 1.0132(18) -.063(2) .206(2) .073(8) Uiso d . 1 . . H N22 1.04211(14) .11570(14) .50303(15) .0559(5) Uani d . 1 . . N H22 1.0650(18) .071(2) .542(2) .074(8) Uiso d . 1 . . H N21 .86368(13) .13160(13) .43812(13) .0478(4) Uani d . 1 . . N H21 .9119(17) .0977(18) .4173(19) .064(7) Uiso d . 1 . . H C11 .90943(14) .05421(13) .22644(14) .0410(4) Uani d . 1 . . C O11 .91098(10) -.00658(10) .29543(11) .0508(4) Uani d . 1 . . O C12 .98489(15) .06012(14) .15401(16) .0468(5) Uani d . 1 . . C H12A .9597 .0793 .0840 .056 Uiso calc R 1 . . H H12B 1.0301 .1059 .1807 .056 Uiso calc R 1 . . H C13 1.12020(15) -.03765(14) .13222(16) .0474(5) Uani d . 1 . . C C14 1.16247(16) .02484(17) .06861(18) .0561(5) Uani d . 1 . . C H14 1.1288 .0738 .0363 .067 Uiso calc R 1 . . H C15 1.25334(17) .01484(19) .0531(2) .0630(6) Uani d . 1 . . C H15 1.2803 .0574 .0104 .076 Uiso calc R 1 . . H C16 1.30561(15) -.05708(17) .09968(19) .0559(5) Uani d . 1 . . C C17 1.26422(17) -.11996(16) .1618(2) .0615(6) Uani d . 1 . . C H17 1.2980 -.1692 .1932 .074 Uiso calc R 1 . . H C18 1.17292(17) -.11017(16) .1775(2) .0596(6) Uani d . 1 . . C H18 1.1460 -.1533 .2196 .072 Uiso calc R 1 . . H O22 1.27930(12) .24313(14) .21812(15) .0742(5) Uani d . 1 . . O C19 1.45375(18) -.1258(2) .1353(3) .0798(8) Uani d . 1 . . C H19A 1.4326 -.1887 .1189 .096 Uiso calc R 1 . . H H19B 1.4527 -.1158 .2105 .096 Uiso calc R 1 . . H C20 1.54883(18) -.1138(2) .1055(3) .0856(9) Uani d . 1 . . C H20A 1.5872 -.1623 .1374 .128 Uiso calc R 1 . . H H20B 1.5722 -.0542 .1299 .128 Uiso calc R 1 . . H H20C 1.5484 -.1170 .0301 .128 Uiso calc R 1 . . H C21 .88984(17) .18740(15) .51997(15) .0508(5) Uani d . 1 . . C O21 .83888(13) .24215(13) .55980(14) .0735(5) Uani d . 1 . . O C22 .98910(17) .17713(18) .56309(17) .0592(6) Uani d . 1 . . C H22A 1.0175 .2383 .5657 .071 Uiso calc R 1 . . H H22B .9914 .1539 .6349 .071 Uiso calc R 1 . . H C23 1.09861(15) .15168(15) .42914(16) .0499(5) Uani d . 1 . . C C24 1.08878(17) .24018(15) .38781(18) .0554(5) Uani d . 1 . . C H24 1.0425 .2788 .4079 .066 Uiso calc R 1 . . H C25 1.14737(16) .27251(17) .3162(2) .0594(6) Uani d . 1 . . C H25 1.1401 .3326 .2890 .071 Uiso calc R 1 . . H C26 1.21589(16) .21646(18) .28515(19) .0581(6) Uani d . 1 . . C C27 1.22402(17) .12631(17) .3228(2) .0616(6) Uani d . 1 . . C H27 1.2688 .0871 .3003 .074 Uiso calc R 1 . . H C28 1.16621(17) .09416(16) .3935(2) .0600(6) Uani d . 1 . . C H28 1.1721 .0331 .4180 .072 Uiso calc R 1 . . H O12 1.39578(11) -.06082(14) .07858(16) .0763(5) Uani d . 1 . . O C29 1.2681(2) .3325(2) .1692(3) .0807(8) Uani d . 1 . . C H29A 1.2708 .3810 .2225 .097 Uiso calc R 1 . . H H29B 1.2090 .3361 .1277 .097 Uiso calc R 1 . . H C30 1.3430(2) .3454(3) .1000(3) .1025(12) Uani d . 1 . . C H30A 1.3368 .4053 .0662 .154 Uiso calc R 1 . . H H30B 1.3396 .2973 .0473 .154 Uiso calc R 1 . . H H30C 1.4012 .3421 .1417 .154 Uiso calc R 1 . . H C1 .76626(13) .12260(13) .27291(16) .0435(4) Uani d . 1 . . C C6 .77559(14) .12718(13) .38237(15) .0440(4) Uani d . 1 . . C C5 .69742(17) .12808(16) .4351(2) .0591(6) Uani d . 1 . . C H5 .7034 .1291 .5086 .071 Uiso calc R 1 . . H C4 .61043(17) .12750(16) .3814(3) .0666(7) Uani d . 1 . . C C3 .60123(16) .12781(18) .2717(2) .0680(7) Uani d . 1 . . C C2 .67977(16) .12368(17) .2198(2) .0601(6) Uani d . 1 . . C H2 .6740 .1216 .1464 .072 Uiso calc R 1 . . H C7 .5083(2) .1321(3) .2096(4) .1143(14) Uani d . 1 . . C H7A .4762 .1866 .2298 .171 Uiso calc R 1 . . H H7B .4738 .0773 .2238 .171 Uiso calc R 1 . . H H7C .5157 .1350 .1355 .171 Uiso calc R 1 . . H C8 .5283(2) .1255(2) .4459(4) .1080(13) Uani d . 1 . . C H8A .5493 .1253 .5198 .162 Uiso calc R 1 . . H H8B .4928 .0702 .4289 .162 Uiso calc R 1 . . H H8C .4909 .1796 .4297 .162 Uiso calc R 1 . . H 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 N11 .0532(9) .0457(9) .0388(8) .0084(8) .0084(7) .0050(7) N12 .0510(10) .0451(10) .0655(12) .0029(8) .0200(9) -.0016(9) N22 .0651(12) .0507(10) .0510(10) .0043(9) .0013(9) .0081(9) N21 .0565(10) .0498(10) .0375(8) .0048(8) .0071(7) -.0063(7) C11 .0488(10) .0365(9) .0379(9) .0017(8) .0053(8) -.0026(7) O11 .0651(9) .0435(7) .0456(7) .0102(7) .0145(7) .0068(6) C12 .0556(12) .0425(10) .0434(10) .0033(9) .0107(9) .0017(8) C13 .0543(11) .0417(10) .0474(11) .0004(9) .0102(9) -.0047(8) C14 .0533(12) .0603(13) .0555(13) .0068(10) .0088(10) .0122(10) C15 .0582(14) .0683(15) .0642(14) .0016(12) .0155(11) .0157(12) C16 .0485(12) .0547(12) .0655(13) .0031(10) .0111(10) .0022(10) C17 .0598(14) .0466(12) .0798(16) .0081(10) .0151(12) .0087(11) C18 .0622(14) .0478(12) .0721(15) .0025(10) .0236(12) .0079(11) O22 .0676(11) .0784(12) .0792(12) .0094(9) .0200(10) .0166(10) C19 .0602(15) .0691(17) .112(2) .0124(13) .0162(15) .0152(16) C20 .0543(14) .087(2) .116(2) .0091(14) .0095(15) .0121(18) C21 .0719(14) .0493(11) .0320(9) -.0004(10) .0092(9) .0001(8) O21 .0829(12) .0740(12) .0649(10) .0080(9) .0134(9) -.0281(9) C22 .0723(15) .0632(14) .0407(10) -.0007(12) -.0018(10) -.0030(10) C23 .0569(12) .0453(11) .0451(10) .0019(9) -.0064(9) .0008(8) C24 .0590(12) .0479(12) .0584(13) .0074(10) .0019(10) .0048(10) C25 .0615(13) .0512(12) .0649(14) .0067(11) .0030(11) .0101(11) C26 .0552(13) .0609(13) .0572(13) .0018(11) .0010(10) .0028(11) C27 .0592(13) .0570(14) .0684(15) .0129(11) .0066(11) .0015(11) C28 .0662(14) .0447(11) .0679(14) .0087(10) .0000(12) .0035(10) O12 .0483(9) .0812(12) .1014(14) .0065(8) .0171(9) .0273(11) C29 .0644(16) .093(2) .0837(19) .0072(15) .0042(14) .0300(16) C30 .078(2) .132(3) .102(2) .005(2) .0269(18) .044(2) C1 .0459(10) .0372(9) .0481(10) .0049(8) .0084(8) -.0021(8) C6 .0475(10) .0402(10) .0455(10) .0030(8) .0109(8) .0000(8) C5 .0672(15) .0525(12) .0615(13) .0017(11) .0254(12) .0025(10) C4 .0555(13) .0457(12) .103(2) .0029(10) .0302(14) -.0008(13) C3 .0475(12) .0561(14) .099(2) .0056(10) .0013(13) -.0187(13) C2 .0542(13) .0564(13) .0675(14) .0109(10) -.0045(11) -.0123(11) C7 .0560(16) .122(3) .159(4) .0217(18) -.020(2) -.045(3) C8 .0648(18) .089(2) .181(4) .0046(16) .070(2) .010(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N11 C11 . 1.337(2) no N11 C1 . 1.427(2) no N11 H11 . .91(3) no N12 C13 . 1.395(3) no N12 C12 . 1.452(3) no N12 H12 . .91(3) no N22 C23 . 1.410(3) no N22 C22 . 1.442(3) no N22 H22 . .85(3) no N21 C21 . 1.339(3) no N21 C6 . 1.412(3) no N21 H21 . .92(3) no C11 O11 . 1.235(2) no C11 C12 . 1.509(3) no C12 H12A . .9700 no C12 H12B . .9700 no C13 C18 . 1.387(3) no C13 C14 . 1.392(3) no C14 C15 . 1.372(3) no C14 H14 . .9300 no C15 C16 . 1.383(3) no C15 H15 . .9300 no C16 O12 . 1.375(3) no C16 C17 . 1.378(3) no C17 C18 . 1.379(3) no C17 H17 . .9300 no C18 H18 . .9300 no O22 C26 . 1.375(3) no O22 C29 . 1.427(3) no C19 O12 . 1.410(3) no C19 C20 . 1.489(4) no C19 H19A . .9700 no C19 H19B . .9700 no C20 H20A . .9600 no C20 H20B . .9600 no C20 H20C . .9600 no C21 O21 . 1.226(3) no C21 C22 . 1.511(3) no C22 H22A . .9700 no C22 H22B . .9700 no C23 C24 . 1.375(3) no C23 C28 . 1.398(3) no C24 C25 . 1.391(3) no C24 H24 . .9300 no C25 C26 . 1.374(3) no C25 H25 . .9300 no C26 C27 . 1.380(3) no C27 C28 . 1.374(3) no C27 H27 . .9300 no C28 H28 . .9300 no C29 C30 . 1.485(4) no C29 H29A . .9700 no C29 H29B . .9700 no C30 H30A . .9600 no C30 H30B . .9600 no C30 H30C . .9600 no C1 C2 . 1.377(3) no C1 C6 . 1.387(3) no C6 C5 . 1.383(3) no C5 C4 . 1.386(4) no C5 H5 . .9300 no C4 C3 . 1.389(4) no C4 C8 . 1.522(3) no C3 C2 . 1.383(3) no C3 C7 . 1.508(4) no C2 H2 . .9300 no C7 H7A . .9600 no C7 H7B . .9600 no C7 H7C . .9600 no C8 H8A . .9600 no C8 H8B . .9600 no C8 H8C . .9600 no