#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006277.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_2006277
loop_
_publ_author_name
'Sood, Geeta'
'Schwalbe, Carl H.'
'Fraser, William'
_publ_section_title
;
(tert-Butoxycarbonylamino)acetonitrile
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              959
_journal_page_last               961
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C7 H12 N2 O2'
_chemical_formula_weight         156.19
_chemical_melting_point          329.5(15)
_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                   8.5261(7)
_cell_length_b                   10.0120(7)
_cell_length_c                   10.2216(14)
_cell_measurement_temperature    293(2)
_cell_volume                     872.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.189
_refine_ls_R_factor_obs          .0286
_refine_ls_wR_factor_obs         .0831
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '328-331 K' was changed to
'329.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006277
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_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
N1 .0722(8) .0616(7) .0816(8) -.0153(6) -.0039(7) .0003(7)
C2 .0464(6) .0525(7) .0541(6) .0013(5) -.0061(5) -.0017(5)
C3 .0489(6) .0533(6) .0554(7) -.0034(5) -.0116(5) .0074(5)
N4 .0443(5) .0489(5) .0539(5) .0036(5) -.0050(4) -.0079(5)
C5 .0428(6) .0388(5) .0431(5) -.0003(4) .0013(4) .0007(4)
O6 .0390(4) .0559(5) .0457(4) .0070(3) -.0020(3) -.0085(4)
C7 .0381(5) .0489(6) .0539(6) .0049(4) -.0032(5) -.0039(5)
C8 .0684(9) .0526(8) .1081(14) .0078(7) -.0234(10) .0080(8)
C9 .0506(8) .0821(11) .0679(9) -.0112(7) .0101(6) -.0121(8)
C10 .0587(8) .0860(11) .0549(7) .0063(7) -.0111(7) -.0130(7)
O11 .0558(5) .0625(5) .0556(5) .0056(4) .0026(4) -.0173(4)
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
N1 1.0268(2) .42443(13) .3509(2) .0718(4) Uani d . 1 . N
C2 .96559(15) .32577(12) .37015(13) .0510(3) Uani d . 1 . C
C3 .8880(2) .19610(14) .38982(13) .0526(3) Uani d . 1 . C
H3A .968(2) .1246(18) .4034(19) .071(5) Uiso d . 1 . H
H3B .822(2) .2019(19) .4708(19) .067(4) Uiso d . 1 . H
N4 .78988(12) .15938(11) .28150(11) .0490(3) Uani d . 1 . N
H4 .8186(19) .1020(18) .2312(15) .048(4) Uiso d . 1 . H
C5 .64092(13) .20576(11) .27422(11) .0416(3) Uani d . 1 . C
O6 .57131(9) .15776(9) .16650(8) .0468(2) Uani d . 1 . O
C7 .40569(13) .18943(12) .13745(12) .0470(3) Uani d . 1 . C
C8 .3857(2) .3385(2) .1190(2) .0763(5) Uani d . 1 . C
H8A .406(3) .386(2) .195(2) .085(6) Uiso d . 1 . H
H8B .287(3) .355(2) .082(2) .098(7) Uiso d . 1 . H
H8C .464(3) .366(2) .052(3) .098(7) Uiso d . 1 . H
C9 .3018(2) .1334(2) .2439(2) .0669(4) Uani d . 1 . C
H9A .193(4) .150(3) .210(3) .114(8) Uiso d . 1 . H
H9B .312(4) .181(3) .327(3) .119(9) Uiso d . 1 . H
H9C .326(3) .035(3) .259(2) .091(7) Uiso d . 1 . H
C10 .3774(2) .1128(2) .0119(2) .0665(4) Uani d . 1 . C
H10A .269(3) .137(2) -.023(3) .104(7) Uiso d . 1 . H
H10B .394(3) .011(2) .032(2) .079(5) Uiso d . 1 . H
H10C .451(3) .146(2) -.050(3) .094(7) Uiso d . 1 . H
O11 .58364(11) .27985(10) .35447(10) .0580(3) Uani d . 1 . O
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
N1 C2 . 1.134(2) yes
C2 C3 . 1.471(2) yes
C3 N4 . 1.436(2) yes
C3 H3A . 1.00(2) ?
C3 H3B . 1.00(2) ?
N4 H4 . .81(2) ?
N4 C5 . 1.354(2) yes
C5 O11 . 1.2090(15) yes
C5 O6 . 1.3400(14) yes
O6 C7 . 1.4774(13) yes
C7 C8 . 1.514(2) yes
C7 C10 . 1.515(2) yes
C7 C9 . 1.511(2) yes
C8 H8A . .92(2) ?
C8 H8B . .94(3) ?
C8 H8C . 1.00(3) ?
C9 H9A . 1.00(3) ?
C9 H9B . .98(3) ?
C9 H9C . 1.02(3) ?
C10 H10A . 1.02(3) ?
C10 H10B . 1.05(2) ?
C10 H10C . .95(3) ?