#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011220.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_2011220
loop_
_publ_author_name
'Kassem, Tarek'
'Rolland, Val\'erie'
'Martinez, Jean'
'Rolland, Marc'
_publ_section_title
;
Two key chiral intermediates in a new 4-hydroxyisoleucine synthesis
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1037
_journal_page_last               1039
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C16 H23 N O3'
_chemical_formula_weight         277.364
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   8.2610(3)
_cell_length_b                   12.5168(5)
_cell_length_c                   14.9291(3)
_cell_measurement_temperature    298
_cell_volume                     1543.69(9)
_exptl_crystal_density_diffrn    1.193
_[local]_cod_chemical_formula_sum_orig 'C16 H23 N O3 '
_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               2011220
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_occupancy
O1 .84959(5) .37220(3) .77036(2) .0410(2) Uij 1.00
O2 .86251(5) .54706(3) .78450(3) .0531(2) Uij 1.00
O3 1.02798(6) .60814(4) .97029(3) .0733(3) Uij 1.00
N1 .66951(6) .36927(4) .92778(3) .0432(3) Uij 1.00
C1 .84195(7) .46150(4) .81984(3) .0365(3) Uij 1.00
C2 .80140(7) .44768(4) .91804(3) .0363(3) Uij 1.00
C3 .75404(7) .55366(4) .96073(4) .0405(3) Uij 1.00
C4 .88997(8) .63417(5) .95388(4) .0499(4) Uij 1.00
C5 .84580(10) .74627(5) .93186(6) .0815(5) Uij 1.00
C6 .71612(9) .53928(6) 1.05987(4) .0679(4) Uij 1.00
C7 .82091(7) .26836(4) .81462(3) .0359(3) Uij 1.00
C8 .68062(7) .28621(4) .87948(4) .0403(3) Uij 1.00
C9 .54188(8) .20840(5) .87675(5) .0596(4) Uij 1.00
C10 .53561(8) .15005(5) .78696(5) .0571(4) Uij 1.00
C11 .58995(8) .22898(5) .71260(5) .0553(4) Uij 1.00
C12 .76450(7) .19647(4) .73793(4) .0417(3) Uij 1.00
C13 .69283(7) .08731(4) .77030(4) .0506(3) Uij 1.00
C14 .67890(10) .01124(5) .69040(5) .0752(5) Uij 1.00
C15 .76320(10) .02463(5) .84758(5) .0745(5) Uij 1.00
C16 .98016(8) .23392(5) .85619(4) .0524(4) Uij 1.00
H2 .895698 .421476 .948537 .055864 Uiso 1.00
H12 .847900 .194369 .693132 .060903 Uiso 1.00
H3 .660136 .581655 .931029 .060233 Uiso 1.00
H10 .429805 .122954 .773059 .076141 Uiso 1.00
H16A 1.059359 .223717 .809893 .071199 Uiso 1.00
H16B .965759 .168317 .888593 .071199 Uiso 1.00
H16C 1.016460 .288617 .896493 .071199 Uiso 1.00
H11A .545850 .206181 .656304 .074133 Uiso 1.00
H11B .552050 .299681 .726004 .074133 Uiso 1.00
H9A .442577 .246401 .886650 .078735 Uiso 1.00
H9B .556677 .156501 .923350 .078735 Uiso 1.00
H6A .629518 .488680 1.066470 .085913 Uiso 1.00
H6B .684218 .606580 1.085170 .085913 Uiso 1.00
H6C .810518 .513380 1.090370 .085913 Uiso 1.00
H15A .774128 .070929 .898481 .092678 Uiso 1.00
H15B .867628 -.002871 .831281 .092678 Uiso 1.00
H15C .692428 -.033571 .862280 .092678 Uiso 1.00
H5A .942068 .789070 .928755 .099180 Uiso 1.00
H5B .775368 .774070 .977355 .099180 Uiso 1.00
H5C .791368 .747970 .875055 .099180 Uiso 1.00
H14A .634738 .048144 .639597 .093213 Uiso 1.00
H14B .608838 -.046856 .706497 .093213 Uiso 1.00
H14C .784038 -.016156 .675497 .093213 Uiso 1.00
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 .0556(2) .0347(2) .0326(2) -.0069(2) .0083(2) .0013(2)
O2 .0781(3) .0368(2) .0443(2) -.0085(2) .0069(2) .0085(2)
O3 .0525(3) .0817(3) .0858(3) -.0037(3) -.0124(3) -.0150(3)
N1 .0519(3) .0398(3) .0379(3) -.0034(3) .0113(2) .0030(2)
C1 .0389(3) .0346(3) .0361(3) -.0023(3) .0030(3) .0019(3)
C2 .0437(3) .0331(3) .0321(3) .0046(3) .0022(2) .0016(2)
C3 .0428(3) .0380(3) .0408(3) .0083(3) .0008(3) -.0039(3)
C4 .0540(4) .0488(4) .0469(4) -.0002(3) .0051(3) -.0119(3)
C5 .0864(6) .0384(4) .1198(7) -.0025(4) .0269(5) -.0088(4)
C6 .0882(6) .0626(4) .0529(4) -.0023(4) .0241(4) -.0125(3)
C7 .0417(3) .0307(3) .0354(3) -.0026(3) .0018(3) .0033(2)
C8 .0428(3) .0403(3) .0378(3) -.0041(3) .0048(3) .0081(3)
C9 .0543(4) .0520(4) .0724(5) -.0150(3) .0201(4) .0008(3)
C10 .0434(4) .0534(4) .0745(5) -.0138(3) .0031(3) -.0053(4)
C11 .0506(4) .0559(4) .0593(4) -.0023(3) -.0129(3) -.0047(3)
C12 .0422(3) .0399(3) .0429(3) -.0047(3) .0037(3) -.0030(3)
C13 .0491(4) .0380(3) .0648(4) -.0086(3) .0029(3) -.0006(3)
C14 .0686(5) .0547(4) .1023(6) -.0197(4) .0043(5) -.0225(4)
C15 .0819(5) .0417(4) .0998(6) -.0056(4) .0014(5) .0193(4)
C16 .0511(4) .0470(4) .0591(4) .0035(3) -.0090(3) -.0060(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . . 1.3412(6) yes
O1 C7 . . 1.4772(6) yes
O2 C1 . . 1.2059(6) yes
O3 C4 . . 1.2108(7) yes
N1 C2 . . 1.4736(7) yes
N1 C8 . . 1.2687(6) yes
C1 C2 . . 1.5138(7) yes
C2 C3 . . 1.5228(7) yes
C3 C4 . . 1.5124(8) yes
C3 C6 . . 1.5235(9) yes
C4 C5 . . 1.4867(9) yes
C7 C8 . . 1.5266(8) yes
C7 C12 . . 1.5290(7) no
C7 C16 . . 1.5171(8) no
C8 C9 . . 1.5046(8) no
C9 C10 . . 1.5270(10) no
C10 C11 . . 1.5523(9) no
C10 C13 . . 1.5381(9) no
C11 C12 . . 1.5453(8) no
C12 C13 . . 1.5655(7) no
C13 C14 . . 1.5305(9) no
C13 C15 . . 1.5116(9) no