#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/23/2012378.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_2012378
loop_
_publ_author_name
'Rolland, Marc'
'Kassem, Tarek'
'Rolland, Val\'erie'
'Martinez, Jean'
_publ_section_title
;
Full stereochemical understanding in a new (2R,3R,4R)-4-hydroxyisoleucine
synthesis
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1415
_journal_page_last               1417
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C16 H25 N O3'
_chemical_formula_moiety         'C16 H25 N O3'
_chemical_formula_sum            'C16 H25 N O3'
_chemical_formula_weight         279.37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2905(3)
_cell_length_b                   11.8864(5)
_cell_length_c                   12.8317(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1569.50(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.182
_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               2012378
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
'-X+ 1/2,-Y,+Z+ 1/2'
'+X+ 1/2,-Y+ 1/2,-Z'
'-X,+Y+ 1/2,-Z+ 1/2'
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 .42623(16) .73053(16) .57239(13) .0716(5) Uani d . 1 . . O
O2 .72659(16) 1.05251(14) .44797(14) .0734(5) Uani d . 1 . . O
O3 .63837(14) 1.00686(11) .29869(11) .0556(4) Uani d . 1 . . O
N1 .50368(15) .82874(13) .38796(13) .0496(4) Uani d . 1 . . N
C1 .66693(18) .98389(17) .39881(17) .0533(5) Uani d . 1 . . C
C2 .61678(16) .87394(15) .44380(15) .0464(4) Uani d . 1 . . C
C3 .58141(17) .88756(16) .56013(15) .0485(4) Uani d . 1 . . C
C4 .54706(19) .77388(18) .60934(17) .0549(5) Uani d . 1 . . C
C5 .5371(3) .7795(3) .72699(18) .0731(7) Uani d . 1 . . C
C6 .4750(2) .9749(2) .57512(19) .0690(6) Uani d . 1 . . C
C7 .59405(18) .91485(15) .23041(15) .0471(4) Uani d . 1 . . C
C8 .49354(17) .84735(14) .29143(15) .0463(4) Uani d . 1 . . C
C9 .3705(2) .8141(2) .23492(17) .0597(5) Uani d . 1 . . C
C10 .3425(2) .89586(19) .14670(19) .0628(5) Uani d . 1 . . C
C11 .3903(2) 1.0134(2) .1794(2) .0685(6) Uani d . 1 . . C
C12 .5264(2) .97498(17) .14047(16) .0535(5) Uani d . 1 . . C
C13 .4521(2) .89393(18) .06422(16) .0572(5) Uani d . 1 . . C
C14 .4139(3) .9582(2) -.0349(2) .0837(8) Uani d . 1 . . C
C15 .5060(3) .78096(19) .0297(2) .0701(6) Uani d . 1 . . C
C16 .71463(19) .8475(2) .20144(18) .0631(6) Uani d . 1 . . C
H1 .4199 .7424 .5097 .086 Uiso calc R 1 . . H
H2 .6869 .8184 .4389 .056 Uiso calc R 1 . . H
H3 .6591 .9156 .5959 .058 Uiso calc R 1 . . H
H4 .6156 .7200 .5913 .066 Uiso calc R 1 . . H
H5A .5288 .7048 .7546 .110 Uiso calc R 1 . . H
H5B .4623 .8231 .7462 .110 Uiso calc R 1 . . H
H5C .6139 .8142 .7548 .110 Uiso calc R 1 . . H
H6A .5027 1.0454 .5462 .103 Uiso calc R 1 . . H
H6B .4577 .9840 .6482 .103 Uiso calc R 1 . . H
H6C .3973 .9504 .5404 .103 Uiso calc R 1 . . H
H9A .2982 .8138 .2835 .072 Uiso calc R 1 . . H
H9B .3799 .7387 .2070 .072 Uiso calc R 1 . . H
H10 .2539 .8931 .1188 .075 Uiso calc R 1 . . H
H11A .3857 1.0276 .2538 .082 Uiso calc R 1 . . H
H11B .3527 1.0747 .1397 .082 Uiso calc R 1 . . H
H12 .5781 1.0337 .1064 .064 Uiso calc R 1 . . H
H14A .3798 1.0306 -.0163 .126 Uiso calc R 1 . . H
H14B .3489 .9164 -.0721 .126 Uiso calc R 1 . . H
H14C .4890 .9677 -.0784 .126 Uiso calc R 1 . . H
H15A .5203 .7343 .0897 .105 Uiso calc R 1 . . H
H15B .5868 .7922 -.0062 .105 Uiso calc R 1 . . H
H15C .4451 .7450 -.0161 .105 Uiso calc R 1 . . H
H16A .7663 .8899 .1531 .095 Uiso calc R 1 . . H
H16B .6890 .7777 .1699 .095 Uiso calc R 1 . . H
H16C .7646 .8325 .2631 .095 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
O1 .0648(9) .0831(11) .0669(9) -.0289(8) -.0023(8) .0110(9)
O2 .0752(10) .0718(10) .0732(9) -.0331(9) -.0081(9) -.0056(8)
O3 .0578(7) .0476(7) .0616(8) -.0177(6) -.0058(7) .0016(6)
N1 .0448(8) .0478(8) .0562(9) -.0100(7) .0022(8) -.0039(7)
C1 .0444(9) .0532(10) .0623(11) -.0107(8) -.0006(9) -.0017(9)
C2 .0371(8) .0455(9) .0565(10) -.0028(7) .0004(8) -.0020(8)
C3 .0394(8) .0512(10) .0549(10) -.0011(8) .0010(8) -.0061(9)
C4 .0458(9) .0584(11) .0604(11) -.0003(8) .0011(9) .0029(10)
C5 .0593(12) .0986(18) .0613(13) -.0017(13) .0014(10) .0125(13)
C6 .0661(13) .0616(12) .0792(14) .0123(11) .0132(12) -.0049(11)
C7 .0419(9) .0438(9) .0555(10) -.0061(7) .0007(8) .0002(8)
C8 .0411(8) .0415(8) .0562(10) -.0056(8) .0042(9) -.0039(8)
C9 .0479(10) .0710(13) .0603(11) -.0180(10) -.0012(9) -.0036(10)
C10 .0453(10) .0701(13) .0728(13) -.0013(10) -.0100(10) -.0025(11)
C11 .0629(13) .0602(12) .0823(15) .0133(11) -.0123(12) -.0040(11)
C12 .0546(10) .0446(9) .0613(11) -.0043(8) -.0047(9) .0053(8)
C13 .0616(11) .0529(10) .0572(11) -.0055(9) -.0076(10) .0036(9)
C14 .0999(19) .0812(17) .0699(14) -.0087(15) -.0241(14) .0142(13)
C15 .0826(15) .0623(12) .0653(13) -.0079(13) .0013(13) -.0092(10)
C16 .0459(10) .0770(14) .0663(12) .0066(10) .0097(10) .0065(11)
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
O1 C4 . 1.427(2) yes
O2 C1 . 1.200(2) yes
O3 C1 . 1.346(3) yes
O3 C7 . 1.474(2) yes
N1 C8 . 1.262(2) yes
N1 C2 . 1.468(2) yes
C1 C2 . 1.519(3) yes
C2 C3 . 1.545(3) yes
C3 C6 . 1.521(3) yes
C3 C4 . 1.533(3) yes
C4 C5 . 1.515(3) yes
C7 C16 . 1.522(3) no
C7 C8 . 1.525(2) yes
C7 C12 . 1.526(3) no
C8 C9 . 1.512(3) no
C9 C10 . 1.520(3) no
C10 C11 . 1.539(3) no
C10 C13 . 1.547(3) no
C11 C12 . 1.555(3) no
C12 C13 . 1.571(3) no
C13 C15 . 1.519(3) no
C13 C14 . 1.535(3) no
O1 H1 . .8200 no
C2 H2 . .9800 no
C3 H3 . .9800 no
C4 H4 . .9800 no
C5 H5A . .9600 no
C5 H5B . .9600 no
C5 H5C . .9600 no
C6 H6A . .9600 no
C6 H6B . .9600 no
C6 H6C . .9600 no
C9 H9A . .9700 no
C9 H9B . .9700 no
C10 H10 . .9800 no
C11 H11A . .9700 no
C11 H11B . .9700 no
C12 H12 . .9800 no
C14 H14A . .9600 no
C14 H14B . .9600 no
C14 H14C . .9600 no
C15 H15A . .9600 no
C15 H15B . .9600 no
C15 H15C . .9600 no
C16 H16A . .9600 no
C16 H16B . .9600 no
C16 H16C . .9600 no