#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011303.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_2011303 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1120 _journal_page_last 1121 _publ_section_title ; tert-butyl N-{2-[N-(N,N'-dicyclohexylureidocarbonylethyl)carbamoyl]prop-2-yl}carbamate ; loop_ _publ_author_name 'Banerjee, Rahul' 'Maji, Samir Kumar' 'Banerjee, Arindam' _chemical_formula_moiety 'C25 H44 N4 O5' _chemical_formula_sum 'C25 H44 N4 O5' _chemical_formula_weight 480.64 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.9960(10) _cell_length_b 10.933(2) _cell_length_c 14.385(3) _cell_angle_alpha 78.13(2) _cell_angle_beta 83.740(10) _cell_angle_gamma 65.590(10) _cell_volume 1400.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.140 _exptl_crystal_density_meas 1.14 _diffrn_ambient_temperature 293(2) 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 O1 1.04496(11) .16427(11) .24617(9) .0604(3) Uani d . 1 . . O O21 .94105(11) .01037(11) .28966(9) .0576(3) Uani d . 1 . . O O41 1.07630(13) -.33244(12) .27277(9) .0658(3) Uani d . 1 . . O O71 .79771(13) .05107(13) .02207(9) .0722(4) Uani d . 1 . . O O81 .47435(12) -.02808(13) .23157(9) .0656(3) Uani d . 1 . . O N1 1.18204(13) -.05515(13) .24752(10) .0525(3) Uani d . 1 . . N N2 1.08261(14) -.18473(14) .14016(10) .0531(3) Uani d . 1 . . N N3 .63687(12) .05533(12) .14459(9) .0474(3) Uani d . 1 . . N N4 .67498(13) -.04871(13) .30272(9) .0505(3) Uani d . 1 . . N C1 .91015(17) .28271(15) .25973(12) .0541(4) Uani d . 1 . . C C2 1.04679(15) .03806(15) .26366(11) .0479(3) Uani d . 1 . . C C3 1.21767(15) -.20094(15) .27738(12) .0518(4) Uani d . 1 . . C C4 1.11566(15) -.24329(14) .23074(11) .0483(3) Uani d . 1 . . C C5 .99364(18) -.22043(19) .08738(14) .0606(4) Uani d . 1 . . C C6 .83328(18) -.16419(17) .11838(14) .0587(4) Uani d . 1 . . C C7 .75842(15) -.01157(16) .09226(11) .0514(3) Uani d . 1 . . C C8 .58792(15) -.01236(14) .22906(11) .0475(3) Uani d . 1 . . C C11 .9567(3) .4003(2) .2323(2) .0833(6) Uani d . 1 . . C C12 .7939(3) .2974(2) .1939(2) .0865(7) Uani d . 1 . . C C31 1.2091(3) -.2385(3) .38450(15) .0775(6) Uani d . 1 . . C C32 1.37347(19) -.2783(2) .2400(2) .0756(6) Uani d . 1 . . C C81 .53840(15) .19595(14) .10291(10) .0462(3) Uani d . 1 . . C C82 .45236(18) .19894(16) .02082(12) .0542(4) Uani d . 1 . . C C83 .3702(2) .34637(17) -.02676(14) .0633(4) Uani d . 1 . . C C84 .2677(3) .4297(2) .04354(16) .0833(6) Uani d . 1 . . C C85 .3479(3) .42160(19) .12907(17) .0783(6) Uani d . 1 . . C C86 .4351(2) .27438(18) .17612(13) .0595(4) Uani d . 1 . . C C91 .65535(16) -.13259(16) .39191(11) .0523(4) Uani d . 1 . . C C92 .7236(2) -.28297(19) .38511(14) .0677(5) Uani d . 1 . . C C93 .7050(4) -.3687(3) .47946(18) .0918(7) Uani d . 1 . . C C94 .7701(3) -.3432(2) .56020(17) .0889(7) Uani d . 1 . . C C95 .7042(3) -.1936(2) .56670(14) .0768(5) Uani d . 1 . . C C96 .7207(2) -.1063(2) .47236(13) .0637(4) Uani d . 1 . . C H12 .8302 .3053 .1294 .160(14) Uiso calc R 1 . . H H12A .7069 .3775 .2010 .111(9) Uiso calc R 1 . . H H12B .7707 .2185 .2098 .131(10) Uiso calc R 1 . . H C13 .8604(4) .2695(3) .3624(2) .0995(8) Uani d . 1 . . C H81 .6062(17) .2402(16) .0774(11) .045(4) Uiso d . 1 . . H H82 .521(2) .1435(19) -.0272(13) .060(5) Uiso d . 1 . . H H82A .379(2) .1576(18) .0475(12) .059(5) Uiso d . 1 . . H H83 .317(2) .356(2) -.0842(16) .083(6) Uiso d . 1 . . H HN4 .753(2) -.0263(18) .2942(12) .055(4) Uiso d . 1 . . H H5 1.025(2) -.321(2) .0960(14) .068(5) Uiso d . 1 . . H H83A .444(2) .385(2) -.0504(14) .070(5) Uiso d . 1 . . H H86 .4950(18) .2693(17) .2283(12) .052(4) Uiso d . 1 . . H H96 .826(2) -.125(2) .4533(14) .074(6) Uiso d . 1 . . H H85 .415(3) .466(2) .1113(16) .085(7) Uiso d . 1 . . H H86A .369(2) .2295(19) .2019(13) .066(5) Uiso d . 1 . . H HN1 1.254(2) -.0274(19) .2369(13) .064(5) Uiso d . 1 . . H H92 .677(2) -.297(2) .3289(16) .080(6) Uiso d . 1 . . H H31 1.227(3) -.342(3) .4034(18) .110(8) Uiso d . 1 . . H H5A 1.006(2) -.184(2) .0205(16) .082(6) Uiso d . 1 . . H H6 .823(2) -.196(2) .1862(16) .073(6) Uiso d . 1 . . H HN2 1.116(2) -.123(2) .1129(14) .066(5) Uiso d . 1 . . H H11 .877(3) .492(3) .2398(17) .105(8) Uiso d . 1 . . H H91 .550(2) -.1062(17) .4024(12) .056(5) Uiso d . 1 . . H H11A 1.035(3) .387(3) .2679(19) .106(9) Uiso d . 1 . . H H85A .280(3) .467(3) .1762(18) .100(8) Uiso d . 1 . . H H96A .677(2) -.009(2) .4744(15) .084(6) Uiso d . 1 . . H H32 1.401(3) -.382(3) .2590(16) .091(7) Uiso d . 1 . . H H92A .830(3) -.305(2) .3713(16) .091(7) Uiso d . 1 . . H H95 .751(3) -.178(2) .6179(17) .086(7) Uiso d . 1 . . H H6A .778(3) -.195(2) .0840(16) .091(7) Uiso d . 1 . . H H84 .218(3) .531(3) .0144(18) .100(7) Uiso d . 1 . . H H94 .754(3) -.399(3) .621(2) .115(9) Uiso d . 1 . . H H93 .757(3) -.460(3) .475(2) .124(10) Uiso d . 1 . . H H31A 1.277(3) -.210(3) .4139(18) .102(8) Uiso d . 1 . . H H94A .883(3) -.374(3) .5458(19) .108(9) Uiso d . 1 . . H H93A .595(3) -.346(3) .4952(18) .101(8) Uiso d . 1 . . H H84A .190(3) .397(3) .0674(18) .095(7) Uiso d . 1 . . H H95A .597(3) -.171(2) .5825(17) .093(7) Uiso d . 1 . . H H32A 1.441(3) -.261(2) .2705(16) .087(7) Uiso d . 1 . . H H11B .979(3) .407(3) .163(2) .108(9) Uiso d . 1 . . H H32B 1.378(3) -.256(3) .1758(19) .100(9) Uiso d . 1 . . H H31B 1.114(3) -.194(3) .4073(18) .100(8) Uiso d . 1 . . H H13 .828(3) .194(3) .3800(19) .104(8) Uiso d . 1 . . H H13A .777(3) .358(3) .3708(19) .115(9) Uiso d . 1 . . H H13B .937(5) .240(4) .404(3) .174(18) Uiso d . 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 O21 .0416(5) .0556(6) .0771(8) -.0243(5) .0075(5) -.0094(5) N3 .0397(6) .0480(6) .0487(7) -.0169(5) -.0046(5) .0038(5) O81 .0486(6) .0713(7) .0798(8) -.0362(5) -.0145(5) .0134(6) O1 .0457(5) .0465(6) .0891(8) -.0206(5) .0055(5) -.0115(5) N1 .0385(6) .0476(7) .0711(8) -.0204(5) .0034(5) -.0060(6) O41 .0659(7) .0545(6) .0794(8) -.0338(6) -.0089(6) .0076(5) N4 .0426(6) .0584(7) .0502(7) -.0269(6) -.0049(5) .0069(5) N2 .0452(6) .0523(7) .0571(8) -.0176(6) -.0030(5) -.0035(6) C2 .0418(7) .0473(7) .0557(8) -.0209(6) .0002(6) -.0058(6) O71 .0541(6) .0726(8) .0664(8) -.0142(6) .0094(5) .0073(6) C8 .0397(6) .0456(7) .0547(8) -.0194(6) -.0046(6) .0030(6) C4 .0398(7) .0402(7) .0593(9) -.0134(5) -.0012(6) -.0029(6) C81 .0449(7) .0417(7) .0501(8) -.0188(6) -.0034(6) -.0001(6) C3 .0419(7) .0453(7) .0638(9) -.0161(6) -.0066(6) -.0006(6) C7 .0408(7) .0567(8) .0514(8) -.0166(6) -.0065(6) -.0017(6) C91 .0445(7) .0530(8) .0526(8) -.0209(6) -.0019(6) .0080(6) C82 .0536(8) .0454(8) .0588(9) -.0168(7) -.0133(7) .0006(7) C1 .0510(8) .0469(8) .0609(9) -.0153(6) -.0003(7) -.0120(7) C5 .0549(9) .0577(9) .0627(11) -.0096(7) -.0043(7) -.0234(8) C86 .0624(9) .0560(9) .0553(9) -.0219(8) .0035(8) -.0065(7) C6 .0493(8) .0550(9) .0711(11) -.0184(7) -.0121(8) -.0095(8) C83 .0637(10) .0503(9) .0630(11) -.0145(8) -.0113(8) .0046(7) C96 .0701(11) .0623(10) .0549(10) -.0263(9) -.0026(8) -.0024(8) C92 .0798(12) .0570(10) .0641(11) -.0290(9) -.0106(9) .0021(8) C32 .0405(8) .0585(10) .124(2) -.0133(7) -.0047(10) -.0203(11) C31 .0863(15) .0780(13) .0654(12) -.0339(12) -.0231(11) .0064(10) C84 .0718(12) .0588(11) .0795(14) .0021(9) .0010(10) .0097(9) C95 .0887(15) .0786(13) .0504(10) -.0272(11) -.0052(9) .0035(9) C11 .0803(14) .0531(11) .118(2) -.0281(10) -.0032(14) -.0162(11) C94 .1117(19) .0703(13) .0651(13) -.0264(12) -.0183(12) .0162(10) C93 .130(2) .0593(12) .0827(15) -.0443(14) -.0155(14) .0148(10) C85 .0897(14) .0488(9) .0816(14) -.0178(9) .0223(11) -.0147(9) C12 .0782(13) .0650(12) .1094(19) -.0209(10) -.0372(13) .0004(11) C13 .129(2) .0886(18) .0775(16) -.0401(18) .0283(16) -.0312(13) 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 O21 C2 . 1.2168(16) yes N3 C7 . 1.368(2) yes N3 C8 . 1.4365(18) yes N3 C81 . 1.4800(18) yes O81 C8 . 1.2121(16) yes O1 C2 . 1.3434(18) yes O1 C1 . 1.4612(18) yes N1 C2 . 1.3454(19) yes N1 C3 . 1.4610(19) yes N1 HN1 . .874(19) no O41 C4 . 1.2218(17) yes N4 C8 . 1.3342(19) yes N4 C91 . 1.4613(18) yes N4 HN4 . .904(18) no N2 C4 . 1.339(2) yes N2 C5 . 1.441(2) yes N2 HN2 . .88(2) no O71 C7 . 1.2222(18) yes C4 C3 . 1.540(2) yes C81 C86 . 1.521(2) no C81 C82 . 1.522(2) no C81 H81 . .986(16) no C3 C31 . 1.514(3) no C3 C32 . 1.531(2) no C7 C6 . 1.502(2) yes C91 C92 . 1.518(3) no C91 C96 . 1.519(3) no C91 H91 . .974(18) no C82 C83 . 1.522(2) no C82 H82 . 1.019(19) no C82 H82A . 1.011(18) no C1 C13 . 1.503(3) no C1 C11 . 1.506(3) no C1 C12 . 1.515(3) no C5 C6 . 1.513(2) yes C5 H5 . 1.00(2) no C5 H5A . .98(2) no C86 C85 . 1.526(3) no C86 H86 . .988(18) no C86 H86A . .979(19) no C6 H6 . .98(2) no C6 H6A . .97(2) no C83 C84 . 1.511(3) no C83 H83 . 1.00(2) no C83 H83A . .99(2) no C96 C95 . 1.526(3) no C96 H96 . 1.01(2) no C96 H96A . .98(2) no C92 C93 . 1.524(3) no C92 H92 . 1.05(2) no C92 H92A . .99(2) no C32 H32 . 1.03(2) no C32 H32A . .94(2) no C32 H32B . .91(3) no C31 H31 . 1.05(3) no C31 H31A . 1.02(3) no C31 H31B . .93(3) no C84 C85 . 1.508(4) no C84 H84 . 1.02(3) no C84 H84A . .98(3) no C95 C94 . 1.508(3) no C95 H95 . .99(2) no C95 H95A . 1.01(3) no C11 H11 . 1.01(3) no C11 H11A . .93(3) no C11 H11B . .99(3) no C94 C93 . 1.516(4) no C94 H94 . .99(3) no C94 H94A . 1.05(3) no C93 H93 . .93(3) no C93 H93A . 1.03(3) no C85 H85 . .96(2) no C85 H85A . .96(3) no C12 H12 . .9600 no C12 H12A . .9600 no C12 H12B . .9600 no C13 H13 . .98(3) no C13 H13A . 1.00(3) no C13 H13B . .93(4) no C13 C31 2_756 3.6042 no C83 C6 2_655 3.8540 no C83 C32 2_755 3.7658 no C84 C5 1_465 3.8063 no C82 C6 2_655 3.8422 no