#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006944.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_2006944
loop_
_publ_author_name
'Merino, Pedro'
'Merchan, Francisco L.'
'Tejero, Tomas'
'Lanaspa, Ana'
_publ_section_title
;
Structures of Chiral Hydroxylamines. V.
(2S,3S)-N-Benzyl-N-[3-(tert-butoxycarbonylamino)-2-butyl]hydroxylamine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              85
_journal_page_last               86
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C16 H26 N2 O3'
_chemical_formula_weight         294.39
_chemical_melting_point          397
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.57(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.358(5)
_cell_length_b                   10.463(5)
_cell_length_c                   12.842(5)
_cell_measurement_temperature    173(2)
_cell_volume                     851.6(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.148
_refine_ls_R_factor_obs          .0505
_refine_ls_wR_factor_obs         .1292
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '397 K' was changed to '397' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
O2 .0179(12) .053(2) .0301(12) .0012(14) -.0031(10) -.0102(15)
O1 .0174(11) .036(2) .0261(12) -.0004(13) -.0056(10) -.0035(14)
O3 .0211(13) .058(2) .0385(15) .0044(15) -.0048(11) -.022(2)
N1 .0202(14) .030(2) .0216(13) .0004(14) -.0047(11) -.0004(15)
N2 .0155(13) .039(2) .034(2) -.003(2) .0013(12) -.008(2)
C4 .031(2) .027(2) .038(2) .003(2) .003(2) -.006(2)
C7 .029(2) .037(3) .048(2) .000(2) .003(2) -.005(2)
C3 .022(2) .023(2) .023(2) -.001(2) -.0025(14) -.002(2)
C6 .032(2) .032(2) .027(2) -.001(2) .002(2) .006(2)
C2 .019(2) .027(2) .034(2) .000(2) .0003(15) -.001(2)
C5 .035(2) .037(3) .026(2) -.001(2) .007(2) -.003(2)
C12 .019(2) .039(2) .026(2) -.002(2) .0029(14) -.001(2)
C8 .043(3) .035(3) .060(3) .002(2) .006(2) .001(3)
C11 .036(2) .049(3) .038(2) -.004(2) .010(2) .006(2)
C13 .025(2) .051(3) .039(2) .003(2) .002(2) -.014(2)
C1 .033(2) .040(3) .055(3) -.011(2) .016(2) -.003(2)
C10 .034(2) .048(3) .050(3) -.013(2) .004(2) .009(3)
C9 .047(2) .031(3) .055(3) -.007(2) -.005(2) .003(2)
C14 .039(2) .068(4) .032(2) .004(3) .002(2) -.017(3)
C15 .045(3) .060(4) .054(3) .017(3) .002(2) -.020(3)
C16 .051(3) .053(3) .059(3) -.005(3) .004(2) -.017(3)
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
O2 .4601(4) .8043(3) .8973(2) .0340(7) Uani d . 1 . O
O1 .7412(3) .7303(3) .7607(2) .0270(6) Uani d . 1 . O
H(O) .746(9) .789(4) .806(3) .12(3) Uiso calc R 1 . H
O3 .1221(4) .8770(4) .8784(2) .0394(8) Uani d . 1 . O
N1 .5740(4) .7576(3) .6795(2) .0243(8) Uani d . 1 . N
N2 .2079(4) .7133(4) .7848(3) .0295(8) Uani d . 1 . N
H(N) .0785(4) .7219(4) .7559(3) .061(6) Uiso calc R 1 . H
C4 .5944(6) .5258(4) .6274(3) .0319(10) Uani d . 1 . C
H4A .6709(6) .5493(4) .5669(3) .068(5) Uiso calc R 1 . H
H4B .5044(6) .4516(4) .6098(3) .068(5) Uiso calc R 1 . H
H4C .6956(6) .5045(4) .6864(3) .068(5) Uiso calc R 1 . H
C7 .6075(7) 1.0319(5) .6539(4) .0379(11) Uani d . 1 . C
H7 .4717(7) 1.0035(5) .6696(4) .061(6) Uiso calc R 1 . H
C3 .4580(5) .6377(4) .6570(3) .0229(8) Uani d . 1 . C
H3 .3525(5) .6543(4) .5965(3) .039(6) Uiso calc R 1 . H
C6 .7460(6) .9457(4) .6135(3) .0306(9) Uani d . 1 . C
C2 .3340(6) .6055(4) .7521(3) .0266(9) Uani d . 1 . C
H2 .4386(6) .5833(4) .8116(3) .039(6) Uiso calc R 1 . H
C5 .6814(6) .8094(5) .5923(3) .0326(10) Uani d . 1 . C
H5A .5860(6) .8052(5) .5276(3) .039(6) Uiso calc R 1 . H
H5B .8079(6) .7572(5) .5818(3) .039(6) Uiso calc R 1 . H
C12 .2780(5) .7985(5) .8553(3) .0276(9) Uani d . 1 . C
C8 .6623(8) 1.1561(5) .6713(4) .0461(12) Uani d . 1 . C
H8 .5650(8) 1.2131(5) .6993(4) .061(6) Uiso calc R 1 . H
C11 .9441(7) .9880(6) .5914(3) .0407(12) Uani d . 1 . C
H11 1.0411(7) .9307(6) .5636(3) .061(6) Uiso calc R 1 . H
C13 .1561(6) .9833(5) .9530(3) .0382(11) Uani d . 1 . C
C1 .1898(7) .4902(5) .7311(4) .0422(12) Uani d . 1 . C
H1A .1139(7) .4726(5) .7930(4) .068(5) Uiso calc R 1 . H
H1B .2748(7) .4155(5) .7153(4) .068(5) Uiso calc R 1 . H
H1C .0882(7) .5084(5) .6715(4) .068(5) Uiso calc R 1 . H
C10 1.0003(7) 1.1158(5) .6101(4) .0444(12) Uani d . 1 . C
H10 1.1372(7) 1.1441(5) .5962(4) .061(6) Uiso calc R 1 . H
C9 .8614(7) 1.2005(5) .6483(4) .0449(12) Uani d . 1 . C
H9 .8992(7) 1.2877(5) .6590(4) .061(6) Uiso calc R 1 . H
C14 .2335(7) .9327(6) 1.0597(3) .0463(13) Uani d . 1 . C
H14A .1323(7) .8702(6) 1.0828(3) .068(5) Uiso calc R 1 . H
H14B .2471(7) 1.0036(6) 1.1097(3) .068(5) Uiso calc R 1 . H
H14C .3711(7) .8916(6) 1.0558(3) .068(5) Uiso calc R 1 . H
C15 -.0672(7) 1.0367(6) .9556(4) .0530(14) Uani d . 1 . C
H15A -.1158(7) 1.0691(6) .8862(4) .068(5) Uiso calc R 1 . H
H15B -.0668(7) 1.1064(6) 1.0066(4) .068(5) Uiso calc R 1 . H
H15C -.1621(7) .9688(6) .9756(4) .068(5) Uiso calc R 1 . H
C16 .3044(8) 1.0817(6) .9106(4) .0545(14) Uani d . 1 . C
H16A .2464(8) 1.1108(6) .8416(4) .068(5) Uiso calc R 1 . H
H16B .4431(8) 1.0427(6) .9045(4) .068(5) Uiso calc R 1 . H
H16C .3190(8) 1.1547(6) .9584(4) .068(5) Uiso calc R 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
O2 C12 . 1.239(4) yes
O1 N1 . 1.457(4) yes
O1 H(O) . .84 ?
O3 C12 . 1.338(5) yes
O3 C13 . 1.472(6) yes
N1 C5 . 1.461(5) yes
N1 C3 . 1.472(5) yes
N2 C12 . 1.323(5) yes
N2 C2 . 1.465(6) yes
N2 H(N) . .88 ?
C4 C3 . 1.523(6) yes
C4 H4A . .98 ?
C4 H4B . .98 ?
C4 H4C . .98 ?
C7 C8 . 1.359(8) ?
C7 C6 . 1.389(7) ?
C7 H7 . .95 ?
C3 C2 . 1.543(5) yes
C3 H3 . 1.00 ?
C6 C11 . 1.386(6) ?
C6 C5 . 1.503(7) ?
C2 C1 . 1.526(6) yes
C2 H2 . 1.00 ?
C5 H5A . .99 ?
C5 H5B . .99 ?
C8 C9 . 1.403(7) ?
C8 H8 . .95 ?
C11 C10 . 1.400(8) ?
C11 H11 . .95 ?
C13 C14 . 1.515(6) ?
C13 C16 . 1.526(8) ?
C13 C15 . 1.528(6) ?
C1 H1A . .98 ?
C1 H1B . .98 ?
C1 H1C . .98 ?
C10 C9 . 1.369(7) ?
C10 H10 . .95 ?
C9 H9 . .95 ?
C14 H14A . .98 ?
C14 H14B . .98 ?
C14 H14C . .98 ?
C15 H15A . .98 ?
C15 H15B . .98 ?
C15 H15C . .98 ?
C16 H16A . .98 ?
C16 H16B . .98 ?
C16 H16C . .98 ?