#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202443.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_2202443
loop_
_publ_author_name
'Cooper, Richard I.'
'Edwards, Alison, A.'
'Fleet, George W. J.'
'Watkin, David J.'
_publ_section_title
;
Isopropyl
6-amino-2,5-anhydro-3,6-dideoxy-6-N-(2,5-anhydro-6-azido-3,6-dideoxy-
L-arabino-hexonyl)-L-arabino-hexonate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1712
_journal_page_last               o1714
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H24 N4 O7'
_chemical_formula_moiety         'C15 H24 N4 O7'
_chemical_formula_sum            'C15 H24 N4 O7'
_chemical_formula_weight         372.38
_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
_cell_angle_beta                 92.0137(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7238(3)
_cell_length_b                   5.6312(2)
_cell_length_c                   16.2836(5)
_cell_measurement_temperature    190
_cell_volume                     891.08(5)
_diffrn_ambient_temperature      190
_exptl_crystal_density_diffrn    1.388
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2202443
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N1 0.7869(4) 0.6875(7) 1.4509(2) 0.0648 Uani . 1.0000 N
N2 0.8679(3) 0.5564(6) 1.43180(14) 0.0437 Uani . 1.0000 N
N3 0.9659(3) 0.4331(6) 1.41502(16) 0.0488 Uani . 1.0000 N
C4 0.9289(3) 0.2011(7) 1.37722(18) 0.0396 Uani . 1.0000 C
C5 0.9001(3) 0.2205(6) 1.28524(16) 0.0313 Uani . 1.0000 C
O6 0.7937(2) 0.3929(4) 1.26945(11) 0.0335 Uani . 1.0000 O
C7 0.6763(3) 0.2819(6) 1.22909(16) 0.0294 Uani . 1.0000 C
C8 0.6629(3) 0.3389(5) 1.13810(16) 0.0272 Uani . 1.0000 C
N9 0.7566(2) 0.4861(5) 1.10799(13) 0.0292 Uani . 1.0000 N
C10 0.7451(3) 0.5813(6) 1.02492(15) 0.0304 Uani . 1.0000 C
C11 0.8231(3) 0.4371(5) 0.96212(15) 0.0263 Uani . 1.0000 C
O12 0.80336(19) 0.5540(4) 0.88280(10) 0.0283 Uani . 1.0000 O
C13 0.6931(3) 0.4391(6) 0.83712(15) 0.0281 Uani . 1.0000 C
C14 0.7458(3) 0.3541(6) 0.75626(16) 0.0295 Uani . 1.0000 C
O15 0.64492(19) 0.2535(6) 0.71156(12) 0.0482 Uani . 1.0000 O
C16 0.6840(4) 0.1374(8) 0.6346(2) 0.0494 Uani . 1.0000 C
C17 0.6905(7) -0.1120(10) 0.6489(3) 0.1037 Uani . 1.0000 C
C18 0.5769(8) 0.2126(13) 0.5716(3) 0.1270 Uani . 1.0000 C
O19 0.8610(2) 0.3760(5) 0.73379(12) 0.0434 Uani . 1.0000 O
C20 0.6441(3) 0.2354(6) 0.89128(16) 0.0336 Uani . 1.0000 C
C21 0.7685(3) 0.1897(5) 0.94767(16) 0.0294 Uani . 1.0000 C
O22 0.8731(2) 0.0606(4) 0.90686(14) 0.0388 Uani . 1.0000 O
O23 0.56542(19) 0.2547(5) 1.09749(12) 0.0372 Uani . 1.0000 O
C24 0.6935(3) 0.0168(6) 1.24604(17) 0.0314 Uani . 1.0000 C
C25 0.8494(3) -0.0147(6) 1.24915(16) 0.0289 Uani . 1.0000 C
O26 0.8910(2) -0.0483(5) 1.16649(11) 0.0347 Uani . 1.0000 O
H41 1.0059 0.0859 1.38742 0.0389 Uiso R 1.0000 H
H42 0.8438 0.1412 1.40331 0.0389 Uiso R 1.0000 H
H51 0.9881 0.2663 1.25914 0.0348 Uiso R 1.0000 H
H71 0.5885 0.3444 1.25121 0.0329 Uiso R 1.0000 H
H91 0.820(4) 0.543(8) 1.141(2) 0.0500 Uiso . 1.0000 H
H101 0.7828 0.7465 1.02549 0.0331 Uiso R 1.0000 H
H102 0.6454 0.5850 1.00757 0.0331 Uiso R 1.0000 H
H111 0.9202 0.4271 0.98419 0.0300 Uiso R 1.0000 H
H131 0.6139 0.5475 0.82376 0.0317 Uiso R 1.0000 H
H161 0.7748 0.1877 0.6131 0.0564 Uiso R 1.0000 H
H171 0.7162 -0.198 0.5980 0.1082 Uiso R 1.0000 H
H172 0.7627 -0.140 0.6929 0.1082 Uiso R 1.0000 H
H173 0.5997 -0.172 0.6675 0.1082 Uiso R 1.0000 H
H181 0.5990 0.1369 0.5182 0.1274 Uiso R 1.0000 H
H182 0.5753 0.3891 0.5650 0.1274 Uiso R 1.0000 H
H183 0.4846 0.1566 0.5891 0.1274 Uiso R 1.0000 H
H201 0.5627 0.2852 0.92323 0.0352 Uiso R 1.0000 H
H202 0.6197 0.0916 0.85799 0.0352 Uiso R 1.0000 H
H211 0.7448 0.0972 0.99755 0.0292 Uiso R 1.0000 H
H221 0.846(4) -0.066(9) 0.894(2) 0.0500 Uiso . 1.0000 H
H241 0.6513 -0.0293 1.29882 0.0327 Uiso R 1.0000 H
H242 0.6510 -0.0790 1.20025 0.0327 Uiso R 1.0000 H
H251 0.8849 -0.1511 1.28287 0.0326 Uiso R 1.0000 H
H261 0.978(4) -0.056(8) 1.170(2) 0.0500 Uiso . 1.0000 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
N1 0.079(2) 0.055(2) 0.0609(19) 0.005(2) 0.0149(17) -0.0162(19)
N2 0.0605(17) 0.0453(18) 0.0254(11) -0.0068(16) 0.0017(11) -0.0054(14)
N3 0.0494(15) 0.055(2) 0.0413(14) 0.0020(16) -0.0054(12) -0.0161(16)
C4 0.0454(16) 0.041(2) 0.0322(14) 0.0037(15) -0.0065(13) -0.0049(15)
C5 0.0341(14) 0.0315(17) 0.0285(13) -0.0002(13) 0.0033(11) -0.0038(13)
O6 0.0438(11) 0.0263(11) 0.0302(9) 0.0016(9) -0.0022(8) -0.0033(9)
C7 0.0286(13) 0.0311(16) 0.0289(13) 0.0014(13) 0.0050(10) -0.0013(13)
C8 0.0274(12) 0.0231(15) 0.0311(13) 0.0040(12) 0.0020(10) -0.0013(12)
N9 0.0364(12) 0.0257(13) 0.0250(10) -0.0044(11) -0.0012(9) 0.0006(11)
C10 0.0448(15) 0.0203(14) 0.0262(12) 0.0017(13) 0.0026(11) 0.0019(12)
C11 0.0344(13) 0.0211(14) 0.0231(12) 0.0013(12) -0.0020(10) 0.0048(12)
O12 0.0360(10) 0.0230(10) 0.0248(8) -0.0057(9) -0.0018(7) 0.0026(9)
C13 0.0256(12) 0.0293(16) 0.0293(12) -0.0011(12) -0.0020(10) 0.0002(13)
C14 0.0281(13) 0.0324(16) 0.0278(12) 0.0011(13) -0.0030(10) 0.0032(13)
O15 0.0290(10) 0.084(2) 0.0310(10) -0.0055(13) -0.0025(8) -0.0187(13)
C16 0.0447(18) 0.075(3) 0.0286(15) -0.0109(19) 0.0036(13) -0.0156(17)
C17 0.176(6) 0.068(4) 0.072(3) 0.043(4) 0.056(3) -0.003(3)
C18 0.216(7) 0.107(5) 0.054(3) 0.069(6) -0.054(3) -0.031(3)
O19 0.0340(10) 0.0583(16) 0.0390(10) -0.0136(11) 0.0081(8) -0.0092(12)
C20 0.0341(14) 0.0351(17) 0.0319(13) -0.0096(14) 0.0030(11) -0.0046(14)
C21 0.0394(15) 0.0207(14) 0.0287(13) 0.0032(12) 0.0080(11) 0.0017(12)
O22 0.0518(13) 0.0227(11) 0.0426(11) 0.0034(11) 0.0130(10) -0.0035(11)
O23 0.0300(10) 0.0418(14) 0.0390(10) -0.0040(10) -0.0040(8) 0.0028(11)
C24 0.0319(14) 0.0300(17) 0.0324(13) -0.0029(13) 0.0044(11) 0.0049(13)
C25 0.0305(13) 0.0268(15) 0.0295(13) 0.0027(12) 0.0010(10) -0.0027(13)
O26 0.0310(9) 0.0449(14) 0.0281(9) 0.0030(10) 0.0012(7) -0.0080(10)
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
N1 N2 . . 1.131(4) yes
N2 N3 . . 1.218(4) yes
N3 C4 . . 1.483(5) yes
C4 H42 . . 1.002 no
C4 H41 . . 1.000 no
C4 C5 . . 1.518(4) yes
C5 H51 . . 1.002 no
C5 C25 . . 1.524(4) yes
C5 O6 . . 1.436(4) yes
O6 C7 . . 1.440(3) yes
C7 H71 . . 1.002 no
C7 C24 . . 1.527(5) yes
C7 C8 . . 1.517(4) yes
C8 O23 . . 1.232(3) yes
C8 N9 . . 1.337(4) yes
N9 H91 . . 0.86(4) no
N9 C10 . . 1.456(3) yes
C10 H102 . . 1.001 no
C10 H101 . . 1.000 no
C10 C11 . . 1.528(4) yes
C11 H111 . . 1.000 no
C11 C21 . . 1.506(4) yes
C11 O12 . . 1.456(3) yes
O12 C13 . . 1.437(3) yes
C13 H131 . . 1.000 no
C13 C20 . . 1.533(4) yes
C13 C14 . . 1.508(4) yes
C14 O19 . . 1.197(3) yes
C14 O15 . . 1.328(3) yes
O15 C16 . . 1.475(4) yes
C16 H161 . . 1.002 no
C16 C18 . . 1.497(6) yes
C16 C17 . . 1.424(7) yes
C17 H173 . . 1.002 no
C17 H172 . . 0.998 no
C17 H171 . . 0.999 no
C18 H183 . . 1.002 no
C18 H182 . . 0.999 no
C18 H181 . . 0.999 no
C20 H202 . . 0.999 no
C20 H201 . . 1.002 no
C20 C21 . . 1.515(4) yes
C21 H211 . . 0.999 no
C21 O22 . . 1.433(4) yes
O22 H221 . . 0.78(5) no
C24 H242 . . 0.998 no
C24 H241 . . 1.000 no
C24 C25 . . 1.526(4) yes
C25 H251 . . 0.999 no
C25 O26 . . 1.431(3) yes
O26 H261 . . 0.85(4) no