#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012623.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_2012623
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o212
_journal_page_last  o214
_publ_section_title
;
Design of peptides with \a,\b-dehydro residues: synthesis, crystal
structure and molecular conformation of a pseudo-tripeptide
N-benzyloxycarbonyl-\DLeu-L-Ala-L-Leu-OCH~3~
;
loop_
_publ_author_name
  'Makker, Jyoti'
  'Dey, Sharmistha'
  'Kumar, Pravindra'
  'Singh, Tej P.'
_chemical_name_common
;
carbobenzoxy-dehydro-leucyl-alanyl-leucylmethylester
;
_chemical_formula_moiety  'C24 H35 N3 O6'
_chemical_formula_sum  'C24 H35 N3 O6'
_chemical_formula_iupac  'C24 H35 N3 O6'
_chemical_formula_weight  461.55
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  10.2550(15)
_cell_length_b  9.5090(14)
_cell_length_c  13.4550(14)
_cell_angle_alpha  90
_cell_angle_beta  99.715(11)
_cell_angle_gamma  90
_cell_volume  1293.9(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.185
_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_thermal_displace_type
_atom_site_type_symbol
  C1 1.0337(4) 0.3539(4) -0.3469(3) 0.0555(9) Uani C
  C2 1.0353(6) 0.3454(10) -0.4489(4) 0.105(2) Uani C
  H02A 0.9741 0.2884 -0.4890 0.080 Uiso H
  C3 1.1259(7) 0.4199(13) -0.4922(5) 0.137(4) Uani C
  H03A 1.1219 0.4165 -0.5618 0.080 Uiso H
  C4 1.2196(6) 0.4972(8) -0.4360(5) 0.098(2) Uani C
  H04A 1.2815 0.5458 -0.4661 0.080 Uiso H
  C5 1.2236(5) 0.5041(7) -0.3350(4) 0.0828(14) Uani C
  H05A 1.2886 0.5572 -0.2952 0.080 Uiso H
  C6 1.1305(5) 0.4315(6) -0.2908(4) 0.0741(12) Uani C
  H06A 1.1345 0.4363 -0.2213 0.080 Uiso H
  C0 0.9304(4) 0.2747(4) -0.3027(3) 0.0559(9) Uani C
  H0A 0.8445 0.3185 -0.3227 0.080 Uiso H
  H0B 0.9251 0.1785 -0.3270 0.080 Uiso H
  O0 0.9661(2) 0.2765(3) -0.19625(19) 0.0536(6) Uani O
  C0P 0.8808(3) 0.2181(4) -0.1426(3) 0.0447(7) Uani C
  O0P 0.7806(3) 0.1559(3) -0.1800(2) 0.0576(7) Uani O
  N1 0.9214(3) 0.2367(3) -0.0443(2) 0.0469(6) Uani N
  H1 0.9948 0.2799 -0.0242 0.080 Uiso H
  C1A 0.8470(3) 0.1873(3) 0.0278(2) 0.0423(7) Uani C
  C1B 0.8288(3) 0.2611(4) 0.1076(3) 0.0495(8) Uani C
  H1B 0.7776 0.2181 0.1498 0.080 Uiso H
  C1G 0.8801(4) 0.4056(5) 0.1393(3) 0.0631(11) Uani C
  H1G 0.9437 0.4343 0.0963 0.080 Uiso H
  C1D1 0.7723(6) 0.5110(6) 0.1297(6) 0.106(2) Uani C
  H1DA 0.7269 0.5133 0.0612 0.080 Uiso H
  H1DB 0.8089 0.6020 0.1483 0.080 Uiso H
  H1DC 0.7111 0.4858 0.1734 0.080 Uiso H
  C1D2 0.9496(8) 0.3989(8) 0.2458(6) 0.126(3) Uani C
  H1DE 0.9831 0.4904 0.2668 0.080 Uiso H
  H1DF 1.0217 0.3334 0.2509 0.080 Uiso H
  H1DG 0.8887 0.3685 0.2884 0.080 Uiso H
  C1P 0.7996(3) 0.0383(3) 0.0141(2) 0.0370(6) Uani C
  O1P 0.8716(2) -0.0545(3) -0.0075(2) 0.0548(6) Uani O
  N2 0.6746(2) 0.0154(2) 0.02715(18) 0.0353(5) Uani N
  H2 0.6262 0.0858 0.0380 0.080 Uiso H
  C2A 0.6189(3) -0.1252(3) 0.0234(3) 0.0415(7) Uani C
  H2A 0.6920 -0.1897 0.0474 0.080 Uiso H
  C2B 0.5197(5) -0.1381(5) 0.0964(3) 0.0640(10) Uani C
  H2BA 0.5606 -0.1076 0.1623 0.080 Uiso H
  H2BB 0.4924 -0.2344 0.0995 0.080 Uiso H
  H2BC 0.4438 -0.0804 0.0731 0.080 Uiso H
  C2P 0.5595(3) -0.1716(3) -0.0811(2) 0.0394(6) Uani C
  O2P 0.4962(3) -0.2825(3) -0.0942(2) 0.0570(7) Uani O
  N3 0.5801(3) -0.0937(3) -0.1602(2) 0.0439(6) Uani N
  H3 0.6163 -0.0121 -0.1508 0.080 Uiso H
  C3A 0.5411(4) -0.1476(4) -0.2609(3) 0.0521(8) Uani C
  H3A 0.4460 -0.1673 -0.2710 0.080 Uiso H
  C3B 0.5656(4) -0.0376(5) -0.3389(3) 0.0564(9) Uani C
  H3BA 0.6545 -0.0005 -0.3200 0.080 Uiso H
  H3BB 0.5605 -0.0831 -0.4040 0.080 Uiso H
  C3G 0.4683(5) 0.0835(6) -0.3490(4) 0.0743(13) Uani C
  H3G 0.4551 0.1105 -0.2811 0.080 Uiso H
  C3D1 0.5232(6) 0.2101(7) -0.3970(5) 0.0953(17) Uani C
  H3DA 0.6076 0.2351 -0.3586 0.080 Uiso H
  H3DB 0.4633 0.2879 -0.3978 0.080 Uiso H
  H3DC 0.5333 0.1875 -0.4648 0.080 Uiso H
  C3D2 0.3372(6) 0.0468(12) -0.4082(6) 0.134(3) Uani C
  H3DD 0.2799 0.1271 -0.4121 0.080 Uiso H
  H3DE 0.2993 -0.0293 -0.3758 0.080 Uiso H
  H3DF 0.3477 0.0188 -0.4749 0.080 Uiso H
  C3P 0.6128(6) -0.2843(5) -0.2761(4) 0.0733(12) Uani C
  O3P 0.5610(6) -0.3727(4) -0.3336(3) 0.1158(17) Uani O
  O4T 0.7289(3) -0.2928(4) -0.2203(4) 0.0976(13) Uani O
  C4T 0.7992(8) -0.4215(8) -0.2269(8) 0.152(4) Uani C
  H4TA 0.8830 -0.4172 -0.1826 0.080 Uiso H
  H4TB 0.8134 -0.4350 -0.2950 0.080 Uiso H
  H4TC 0.7484 -0.4985 -0.2076 0.080 Uiso 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
  C1 0.064(2) 0.0466(19) 0.059(2) 0.0080(17) 0.0176(16) 0.0106(16)
  C2 0.101(4) 0.154(7) 0.056(3) -0.036(4) 0.005(2) 0.013(3)
  C3 0.128(5) 0.221(11) 0.061(3) -0.051(7) 0.018(3) 0.030(5)
  C4 0.094(4) 0.111(5) 0.099(4) -0.004(4) 0.045(3) 0.038(4)
  C5 0.082(3) 0.081(4) 0.091(3) -0.016(3) 0.030(3) 0.001(3)
  C6 0.090(3) 0.072(3) 0.065(2) -0.019(3) 0.028(2) -0.009(2)
  C0 0.071(2) 0.0427(18) 0.0544(19) -0.0043(17) 0.0129(17) 0.0008(16)
  O0 0.0565(12) 0.0543(15) 0.0518(12) -0.0145(12) 0.0145(10) 0.0001(11)
  C0P 0.0465(15) 0.0323(14) 0.0564(17) -0.0035(13) 0.0118(12) 0.0014(13)
  O0P 0.0584(13) 0.0552(16) 0.0565(14) -0.0147(12) 0.0022(11) 0.0012(12)
  N1 0.0431(12) 0.0450(16) 0.0547(15) -0.0158(12) 0.0144(11) -0.0033(12)
  C1A 0.0364(13) 0.0386(16) 0.0533(17) -0.0057(12) 0.0111(12) 0.0015(13)
  C1B 0.0441(15) 0.0477(19) 0.0605(19) -0.0139(15) 0.0194(13) -0.0101(16)
  C1G 0.064(2) 0.055(2) 0.077(2) -0.0290(19) 0.0310(19) -0.0214(19)
  C1D1 0.097(4) 0.051(3) 0.162(6) -0.013(3) 0.002(4) -0.020(3)
  C1D2 0.132(5) 0.076(4) 0.148(6) -0.016(4) -0.039(5) -0.030(4)
  C1P 0.0349(12) 0.0319(14) 0.0448(14) 0.0048(12) 0.0084(10) 0.0040(12)
  O1P 0.0452(12) 0.0405(13) 0.0822(17) 0.0134(10) 0.0208(11) 0.0039(12)
  N2 0.0392(11) 0.0209(11) 0.0468(12) 0.0000(9) 0.0102(9) -0.0003(9)
  C2A 0.0447(14) 0.0225(13) 0.0587(18) -0.0025(11) 0.0125(13) 0.0055(12)
  C2B 0.085(3) 0.055(2) 0.057(2) -0.027(2) 0.0267(18) -0.0005(17)
  C2P 0.0392(13) 0.0249(13) 0.0568(17) -0.0030(11) 0.0159(12) -0.0001(12)
  O2P 0.0629(14) 0.0383(13) 0.0738(16) -0.0213(12) 0.0226(12) -0.0065(12)
  N3 0.0535(14) 0.0278(12) 0.0511(15) -0.0077(11) 0.0108(11) -0.0009(10)
  C3A 0.0612(19) 0.0439(18) 0.0517(19) -0.0138(16) 0.0111(15) -0.0056(15)
  C3B 0.064(2) 0.060(2) 0.0464(17) -0.0099(19) 0.0128(15) 0.0015(16)
  C3G 0.082(3) 0.083(3) 0.059(2) 0.016(3) 0.017(2) 0.014(2)
  C3D1 0.112(4) 0.076(4) 0.098(4) 0.015(3) 0.017(3) 0.028(3)
  C3D2 0.079(3) 0.180(9) 0.137(6) 0.000(5) 0.004(3) 0.077(6)
  C3P 0.104(3) 0.043(2) 0.079(3) -0.016(2) 0.034(2) -0.017(2)
  O3P 0.190(5) 0.059(2) 0.098(3) -0.022(3) 0.025(3) -0.039(2)
  O4T 0.075(2) 0.060(2) 0.162(4) 0.0089(18) 0.029(2) -0.034(2)
  C4T 0.140(6) 0.069(4) 0.265(12) 0.035(4) 0.087(7) -0.016(6)
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
  C1 C6 . 1.359(6) ?
  C1 C2 . 1.377(6) ?
  C1 C0 . 1.502(5) ?
  C2 C3 . 1.374(9) ?
  C2 H02A . 0.9300 ?
  C3 C4 . 1.338(11) ?
  C3 H03A . 0.9300 ?
  C4 C5 . 1.355(8) ?
  C4 H04A . 0.9300 ?
  C5 C6 . 1.391(7) ?
  C5 H05A . 0.9300 ?
  C6 H06A . 0.9300 ?
  C0 O0 . 1.417(4) ?
  C0 H0A . 0.9700 ?
  C0 H0B . 0.9700 ?
  O0 C0P . 1.345(4) ?
  C0P O0P . 1.218(4) ?
  C0P N1 . 1.329(4) ?
  N1 C1A . 1.413(4) yes
  N1 H1 . 0.8600 ?
  C1A C1B . 1.322(5) yes
  C1A C1P . 1.500(4) yes
  C1B C1G . 1.507(5) ?
  C1B H1B . 0.9300 ?
  C1G C1D1 . 1.482(8) ?
  C1G C1D2 . 1.490(8) ?
  C1G H1G . 0.9800 ?
  C1D1 H1DA . 0.9600 ?
  C1D1 H1DB . 0.9600 ?
  C1D1 H1DC . 0.9600 ?
  C1D2 H1DE . 0.9600 ?
  C1D2 H1DF . 0.9600 ?
  C1D2 H1DG . 0.9600 ?
  C1P O1P . 1.217(4) ?
  C1P N2 . 1.341(4) yes
  N2 C2A . 1.451(4) yes
  N2 H2 . 0.8600 ?
  C2A C2P . 1.500(5) ?
  C2A C2B . 1.535(5) ?
  C2A H2A . 0.9800 ?
  C2B H2BA . 0.9600 ?
  C2B H2BB . 0.9600 ?
  C2B H2BC . 0.9600 ?
  C2P O2P . 1.235(4) ?
  C2P N3 . 1.343(4) ?
  N3 C3A . 1.441(4) ?
  N3 H3 . 0.8600 ?
  C3A C3P . 1.524(6) ?
  C3A C3B . 1.533(5) ?
  C3A H3A . 0.9800 ?
  C3B C3G . 1.515(7) ?
  C3B H3BA . 0.9700 ?
  C3B H3BB . 0.9700 ?
  C3G C3D2 . 1.483(9) ?
  C3G C3D1 . 1.518(8) ?
  C3G H3G . 0.9800 ?
  C3D1 H3DA . 0.9600 ?
  C3D1 H3DB . 0.9600 ?
  C3D1 H3DC . 0.9600 ?
  C3D2 H3DD . 0.9600 ?
  C3D2 H3DE . 0.9600 ?
  C3D2 H3DF . 0.9600 ?
  C3P O3P . 1.204(6) ?
  C3P O4T . 1.298(7) ?
  O4T C4T . 1.430(7) ?
  C4T H4TA . 0.9600 ?
  C4T H4TB . 0.9600 ?
  C4T H4TC . 0.9600 ?