#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008120.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_2008120
loop_
_publ_author_name
'S. Banumathi'
'D. Velmurugan'
'E. Subramanian'
'N. Ashish'
'R. Kishore'
_publ_section_title
;
tert-Butoxycarbonyl-L-leucyl-L-threoninamide
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              78
_journal_page_last               79
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C15 H29 N3 O5'
_chemical_formula_weight         331.41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.713(2)
_cell_length_b                   8.6740(10)
_cell_length_c                   28.325(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1895.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.162
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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 0.104(3) 0.045(2) 0.038(2) -0.003(2) 0.019(2) 0.0105(14)
C2 0.108(5) 0.090(4) 0.104(4) -0.033(4) 0.040(4) 0.005(3)
C3 0.183(7) 0.041(2) 0.080(3) -0.002(3) 0.044(4) 0.013(2)
C4 0.148(6) 0.091(4) 0.061(2) -0.010(4) -0.019(3) 0.031(3)
O1 0.082(2) 0.0315(10) 0.0362(10) 0.0006(12) 0.0110(12) 0.0064(9)
C0' 0.040(2) 0.0337(13) 0.0332(12) 0.0040(13) 0.0008(12) 0.0027(11)
O0' 0.080(2) 0.0456(12) 0.0464(12) 0.0083(14) 0.0249(13) 0.0011(10)
N1 0.0450(14) 0.0304(11) 0.0291(11) 0.0045(10) 0.0032(10) 0.0024(9)
C1A 0.041(2) 0.0297(13) 0.0303(12) 0.0002(12) -0.0026(11) -0.0009(11)
C1B 0.037(2) 0.046(2) 0.046(2) -0.0048(14) -0.0054(12) 0.0056(14)
C1G 0.052(2) 0.070(2) 0.059(2) 0.005(2) -0.017(2) 0.006(2)
C1D1 0.055(3) 0.135(5) 0.088(3) 0.006(3) -0.022(2) 0.009(4)
C1D2 0.080(4) 0.251(10) 0.068(3) 0.012(6) -0.032(3) -0.035(5)
C1' 0.0314(13) 0.0285(12) 0.0347(12) -0.0006(11) -0.0013(10) -0.0005(10)
O1' 0.0613(14) 0.0251(9) 0.0552(12) -0.0066(10) -0.0194(11) 0.0051(9)
N2 0.0370(12) 0.0235(10) 0.0373(11) -0.0015(9) -0.0068(10) 0.0029(8)
C2A 0.0315(14) 0.0245(11) 0.0363(12) -0.0022(10) -0.0023(11) 0.0024(10)
C2B 0.040(2) 0.0307(13) 0.0360(13) 0.0038(12) -0.0047(11) 0.0045(11)
C2G 0.044(2) 0.058(2) 0.049(2) -0.006(2) 0.0069(14) 0.009(2)
O2G 0.0498(14) 0.0380(11) 0.0517(12) 0.0061(10) -0.0044(10) -0.0104(9)
C2' 0.040(2) 0.0283(13) 0.0402(13) -0.0038(12) -0.0011(13) 0.0014(12)
O2' 0.0458(13) 0.0367(11) 0.0694(14) -0.0105(11) -0.0051(11) 0.0141(11)
N3 0.0369(14) 0.0397(14) 0.057(2) -0.0043(12) -0.0047(12) 0.0032(12)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.0341(7) 0.0336(5) 0.18426(12) 0.0624(12) Uani d . 1 . C
C2 -0.1559(8) 0.0606(8) 0.1937(2) 0.101(2) Uani d . 1 . C
H12 -0.2214(8) 0.0383(8) 0.1657(2) 0.080 Uiso calc R 1 . H
H22 -0.1736(8) 0.1663(8) 0.2026(2) 0.080 Uiso calc R 1 . H
H32 -0.1936(8) -0.0055(8) 0.2189(2) 0.080 Uiso calc R 1 . H
C3 0.0583(12) -0.1273(5) 0.1662(2) 0.101(2) Uani d . 1 . C
H13 -0.0138(12) -0.1430(5) 0.1390(2) 0.080 Uiso calc R 1 . H
H23 0.0268(12) -0.1996(5) 0.1904(2) 0.080 Uiso calc R 1 . H
H33 0.1776(12) -0.1425(5) 0.1576(2) 0.080 Uiso calc R 1 . H
C4 0.1427(9) 0.0659(7) 0.2266(2) 0.100(2) Uani d . 1 . C
H14 0.1228(9) 0.1698(7) 0.2370(2) 0.080 Uiso calc R 1 . H
H24 0.2629(9) 0.0533(7) 0.2186(2) 0.080 Uiso calc R 1 . H
H34 0.1125(9) -0.0045(7) 0.2514(2) 0.080 Uiso calc R 1 . H
O1 0.0953(4) 0.1271(2) 0.14393(7) 0.0497(7) Uani d . 1 . O
C0' 0.0889(4) 0.2819(3) 0.14584(10) 0.0357(6) Uani d . 1 . C
O0' 0.0239(4) 0.3564(3) 0.17705(9) 0.0573(7) Uani d . 1 . O
N1 0.1631(4) 0.3414(3) 0.10656(8) 0.0348(6) Uani d . 1 . N
H1N1 0.1954(4) 0.2816(3) 0.08400(8) 0.080 Uiso calc R 1 . H
C1A 0.1880(4) 0.5076(3) 0.10273(9) 0.0336(6) Uani d . 1 . C
H1A 0.1383(4) 0.5541(3) 0.13123(9) 0.080 Uiso calc R 1 . H
C1B 0.3806(4) 0.5518(4) 0.10153(11) 0.0429(7) Uani d . 1 . C
H11B 0.4322(4) 0.5069(4) 0.07348(11) 0.080 Uiso calc R 1 . H
H21B 0.3891(4) 0.6629(4) 0.09855(11) 0.080 Uiso calc R 1 . H
C1G 0.4869(5) 0.5021(6) 0.14411(14) 0.0603(10) Uani d . 1 . C
H1G 0.4770(5) 0.3897(6) 0.14669(14) 0.080 Uiso calc R 1 . H
C1D1 0.6764(6) 0.5396(9) 0.1355(2) 0.092(2) Uani d . 1 . C
H1D1 0.7126(6) 0.4945(9) 0.1061(2) 0.080 Uiso calc R 1 . H
H2D1 0.7453(6) 0.4985(9) 0.1607(2) 0.080 Uiso calc R 1 . H
H3D1 0.6911(6) 0.6494(9) 0.1340(2) 0.080 Uiso calc R 1 . H
C1D2 0.4259(8) 0.5678(12) 0.1885(2) 0.133(3) Uani d . 1 . C
H1D2 0.3058(8) 0.5424(12) 0.1929(2) 0.080 Uiso calc R 1 . H
H2D2 0.4390(8) 0.6779(12) 0.1876(2) 0.080 Uiso calc R 1 . H
H3D2 0.4926(8) 0.5265(12) 0.2141(2) 0.080 Uiso calc R 1 . H
C1' 0.0925(4) 0.5769(3) 0.06060(9) 0.0315(6) Uani d . 1 . C
O1' 0.1006(4) 0.7159(2) 0.05225(8) 0.0472(6) Uani d . 1 . O
N2 0.0001(3) 0.4779(3) 0.03437(8) 0.0326(5) Uani d . 1 . N
H1N2 0.0142(3) 0.3809(3) 0.03951(8) 0.080 Uiso calc R 1 . H
C2A -0.1219(4) 0.5230(3) -0.00212(9) 0.0308(6) Uani d . 1 . C
H2A -0.1588(4) 0.6297(3) 0.00328(9) 0.080 Uiso calc R 1 . H
C2B -0.0497(4) 0.5076(3) -0.05266(10) 0.0356(7) Uani d . 1 . C
H12B -0.1317(4) 0.5584(3) -0.07402(10) 0.080 Uiso calc R 1 . H
C2G 0.1240(5) 0.5874(5) -0.05825(12) 0.0503(8) Uani d . 1 . C
H12G 0.1642(5) 0.5752(5) -0.09011(12) 0.080 Uiso calc R 1 . H
H22G 0.2064(5) 0.5424(5) -0.03691(12) 0.080 Uiso calc R 1 . H
H32G 0.1114(5) 0.6951(5) -0.05128(12) 0.080 Uiso calc R 1 . H
O2G -0.0387(3) 0.3500(3) -0.06643(8) 0.0465(6) Uani d . 1 . O
C2' -0.2784(4) 0.4165(3) 0.00189(10) 0.0361(6) Uani d . 1 . C
O2' -0.2640(3) 0.2907(3) 0.02198(8) 0.0506(6) Uani d . 1 . O
N3 -0.4230(4) 0.4643(3) -0.01836(11) 0.0446(7) Uani d . 1 . N
H1N3 -0.501(8) 0.386(7) -0.0225(17) 0.080 Uiso d . 1 . H
H2N3 -0.424(8) 0.543(7) -0.0329(18) 0.080 Uiso d . 1 . H
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 O1 . 1.478(4) ?
C1 C4 . 1.489(7) ?
C1 C3 . 1.498(6) ?
C1 C2 . 1.508(8) ?
C2 H12 . 0.96 ?
C2 H22 . 0.96 ?
C2 H32 . 0.96 ?
C3 H13 . 0.96 ?
C3 H23 . 0.96 ?
C3 H33 . 0.96 ?
C4 H14 . 0.96 ?
C4 H24 . 0.96 ?
C4 H34 . 0.96 ?
O1 C0' . 1.345(3) ?
C0' O0' . 1.204(4) ?
C0' N1 . 1.354(4) ?
N1 C1A . 1.458(4) ?
N1 H1N1 . 0.86 ?
C1A C1' . 1.526(4) ?
C1A C1B . 1.535(4) ?
C1A H1A . 0.98 ?
C1B C1G . 1.520(5) ?
C1B H11B . 0.97 ?
C1B H21B . 0.97 ?
C1G C1D2 . 1.459(7) ?
C1G C1D1 . 1.517(7) ?
C1G H1G . 0.98 ?
C1D1 H1D1 . 0.96 ?
C1D1 H2D1 . 0.96 ?
C1D1 H3D1 . 0.96 ?
C1D2 H1D2 . 0.96 ?
C1D2 H2D2 . 0.96 ?
C1D2 H3D2 . 0.96 ?
C1' O1' . 1.231(3) ?
C1' N2 . 1.341(4) ?
N2 C2A . 1.452(3) ?
N2 H1N2 . 0.86 ?
C2A C2' . 1.524(4) ?
C2A C2B . 1.542(4) ?
C2A H2A . 0.98 ?
C2B O2G . 1.423(3) ?
C2B C2G . 1.516(5) ?
C2B H12B . 0.98 ?
C2G H12G . 0.96 ?
C2G H22G . 0.96 ?
C2G H32G . 0.96 ?
C2' O2' . 1.235(4) ?
C2' N3 . 1.320(4) ?
N3 H1N3 . 0.92(6) ?
N3 H2N3 . 0.80(5) ?