#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008926.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_2008926
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1541
_journal_page_last  1542
_publ_section_title
;
1-N,2-O-Carbonyl-3,5-O-isopropylidene-1-N-[(2R)-2-methyl-3-oxopentanoyl)-
\a-D-xylofuranosylamine
;
loop_
_publ_author_name
  'Kopf, J\"urgen'
  'L\"utzen, Arne'
  'K\"oll, Peter'
_chemical_formula_sum  'C15 H21 N O7'
_chemical_formula_weight  327.33
_chemical_melting_point  409
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  9.2010(10)
_cell_length_b  10.0270(10)
_cell_length_c  18.217(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1680.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.294
_diffrn_ambient_temperature  293(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
  O2 -0.00455(14) 0.22640(12) 0.14466(7) 0.0626(3) Uani d . 1 . . O
  O3 0.00898(15) -0.10495(11) 0.07235(6) 0.0603(3) Uani d . 1 . . O
  O4 0.27259(14) 0.03733(11) 0.10982(8) 0.0681(4) Uani d . 1 . . O
  O5 0.18905(16) -0.24941(13) 0.11400(9) 0.0709(4) Uani d . 1 . . O
  O11 0.09493(16) 0.40841(12) 0.19367(8) 0.0680(3) Uani d . 1 . . O
  O21 0.44958(18) 0.28264(13) 0.06854(8) 0.0773(4) Uani d . 1 . . O
  O23 0.40646(19) 0.31775(13) 0.25624(8) 0.0732(4) Uani d . 1 . . O
  N1 0.22457(18) 0.27065(13) 0.11467(8) 0.0566(3) Uani d . 1 . . N
  C1 0.1970(2) 0.14324(16) 0.07763(9) 0.0596(4) Uani d . 1 . . C
  H1 0.2162 0.1491 0.0248 0.072(6) Uiso calc R 1 . . H
  C2 0.0353(2) 0.12240(16) 0.09340(9) 0.0569(4) Uani d . 1 . . C
  H2 -0.0235 0.1253 0.0486 0.067(6) Uiso calc R 1 . . H
  C3 0.02930(18) -0.01240(15) 0.13030(9) 0.0508(3) Uani d . 1 . . C
  H3 -0.0475 -0.0178 0.1675 0.054(5) Uiso calc R 1 . . H
  C4 0.17975(19) -0.02451(16) 0.16303(10) 0.0553(4) Uani d . 1 . . C
  H4 0.1844 0.0246 0.2095 0.055(5) Uiso calc R 1 . . H
  C5 0.2238(2) -0.16756(18) 0.17510(12) 0.0688(5) Uani d . 1 . . C
  H51 0.3277 -0.1716 0.1840 0.086(7) Uiso calc R 1 . . H
  H52 0.1748 -0.2016 0.2184 0.099(9) Uiso calc R 1 . . H
  C11 0.1061(2) 0.31235(16) 0.15472(9) 0.0562(4) Uani d . 1 . . C
  C12 0.0427(2) -0.24077(17) 0.09081(11) 0.0628(4) Uani d . 1 . . C
  C13 -0.0627(2) -0.29390(19) 0.14736(14) 0.0751(6) Uani d . 1 . . C
  H131 -0.1597 -0.2900 0.1281 0.108(9) Uiso calc R 1 . . H
  H132 -0.0567 -0.2408 0.1911 0.094(8) Uiso calc R 1 . . H
  H133 -0.0385 -0.3847 0.1588 0.097(8) Uiso calc R 1 . . H
  C14 0.0332(4) -0.3168(2) 0.01914(15) 0.1011(9) Uani d . 1 . . C
  H141 -0.0620 -0.3060 -0.0015 0.176(18) Uiso calc R 1 . . H
  H142 0.0513 -0.4097 0.0280 0.112(9) Uiso calc R 1 . . H
  H143 0.1045 -0.2829 -0.0145 0.112(11) Uiso calc R 1 . . H
  C21 0.3610(2) 0.33297(16) 0.10899(9) 0.0601(4) Uani d . 1 . . C
  C22 0.3881(2) 0.45929(16) 0.15196(10) 0.0617(4) Uani d . 1 . . C
  H22 0.3119 0.5242 0.1403 0.072(6) Uiso calc R 1 . . H
  C23 0.38486(19) 0.42991(16) 0.23422(10) 0.0563(4) Uani d . 1 . . C
  C24 0.3599(2) 0.54657(18) 0.28413(11) 0.0674(5) Uani d . 1 . . C
  H241 0.2668 0.5864 0.2721 0.088(8) Uiso calc R 1 . . H
  H242 0.4344 0.6128 0.2747 0.088(7) Uiso calc R 1 . . H
  C25 0.3612(2) 0.5131(3) 0.36467(11) 0.0748(5) Uani d . 1 . . C
  H251 0.3405 0.5920 0.3927 0.128(11) Uiso calc R 1 . . H
  H252 0.4552 0.4794 0.3781 0.109(10) Uiso calc R 1 . . H
  H253 0.2887 0.4467 0.3746 0.080(7) Uiso calc R 1 . . H
  C26 0.5367(3) 0.5184(3) 0.13119(15) 0.0947(8) Uani d . 1 . . C
  H261 0.5528 0.5988 0.1586 0.127(11) Uiso calc R 1 . . H
  H262 0.5382 0.5381 0.0796 0.114(10) Uiso calc R 1 . . H
  H263 0.6118 0.4551 0.1424 0.128(13) 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
  O2 0.0600(7) 0.0482(6) 0.0797(8) 0.0092(5) -0.0022(6) -0.0038(5)
  O3 0.0751(8) 0.0472(6) 0.0587(6) 0.0026(6) -0.0087(6) -0.0019(5)
  O4 0.0566(7) 0.0472(6) 0.1003(9) 0.0033(5) 0.0118(7) 0.0057(6)
  O5 0.0648(8) 0.0490(6) 0.0990(9) 0.0098(6) 0.0104(7) -0.0016(6)
  O11 0.0778(8) 0.0481(6) 0.0781(8) 0.0066(6) 0.0053(7) -0.0064(5)
  O21 0.0915(10) 0.0591(7) 0.0812(8) -0.0075(7) 0.0327(8) 0.0029(6)
  O23 0.0933(10) 0.0510(6) 0.0753(8) 0.0120(7) -0.0043(7) 0.0162(6)
  N1 0.0720(9) 0.0432(6) 0.0545(7) 0.0013(6) 0.0069(6) 0.0030(5)
  C1 0.0790(12) 0.0461(7) 0.0536(8) 0.0003(8) 0.0057(8) 0.0010(6)
  C2 0.0688(10) 0.0466(8) 0.0552(8) 0.0086(7) -0.0108(7) 0.0014(6)
  C3 0.0530(9) 0.0473(7) 0.0522(7) 0.0060(6) -0.0027(6) 0.0013(6)
  C4 0.0550(9) 0.0487(8) 0.0623(9) 0.0058(7) -0.0055(7) 0.0048(7)
  C5 0.0618(11) 0.0541(9) 0.0906(13) 0.0084(8) -0.0113(10) 0.0128(9)
  C11 0.0649(10) 0.0449(7) 0.0586(8) 0.0081(7) -0.0005(8) 0.0057(6)
  C12 0.0694(11) 0.0449(8) 0.0740(10) 0.0046(7) 0.0026(8) -0.0048(7)
  C13 0.0720(12) 0.0501(9) 0.1033(15) -0.0010(8) 0.0108(11) 0.0045(10)
  C14 0.145(3) 0.0637(12) 0.0945(16) 0.0005(15) 0.0040(18) -0.0257(12)
  C21 0.0765(12) 0.0458(7) 0.0579(8) -0.0012(7) 0.0107(8) 0.0129(7)
  C22 0.0774(11) 0.0435(7) 0.0642(9) -0.0050(8) 0.0067(9) 0.0123(7)
  C23 0.0546(9) 0.0481(8) 0.0661(9) -0.0020(7) -0.0003(7) 0.0102(7)
  C24 0.0780(13) 0.0516(9) 0.0725(10) -0.0100(9) 0.0021(10) 0.0033(8)
  C25 0.0635(12) 0.0903(14) 0.0705(11) -0.0109(10) -0.0039(9) -0.0012(11)
  C26 0.110(2) 0.0780(14) 0.0959(16) -0.0372(15) 0.0315(14) 0.0003(12)
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 C11 . 1.347(2) ?
  O2 C2 . 1.447(2) ?
  O3 C3 . 1.4180(19) ?
  O3 C12 . 1.437(2) ?
  O4 C1 . 1.398(2) ?
  O4 C4 . 1.433(2) ?
  O5 C12 . 1.414(3) ?
  O5 C5 . 1.419(3) ?
  O11 C11 . 1.201(2) ?
  O21 C21 . 1.209(2) ?
  O23 C23 . 1.210(2) ?
  N1 C11 . 1.377(2) ?
  N1 C21 . 1.406(3) ?
  N1 C1 . 1.467(2) ?
  C1 C2 . 1.530(3) ?
  C1 H1 . 0.9800 ?
  C2 C3 . 1.511(2) ?
  C2 H2 . 0.9800 ?
  C3 C4 . 1.512(2) ?
  C3 H3 . 0.9800 ?
  C4 C5 . 1.507(2) ?
  C4 H4 . 0.9800 ?
  C5 H51 . 0.9700 ?
  C5 H52 . 0.9700 ?
  C12 C13 . 1.512(3) ?
  C12 C14 . 1.514(3) ?
  C13 H131 . 0.9600 ?
  C13 H132 . 0.9600 ?
  C13 H133 . 0.9600 ?
  C14 H141 . 0.9600 ?
  C14 H142 . 0.9600 ?
  C14 H143 . 0.9600 ?
  C21 C22 . 1.510(2) ?
  C22 C23 . 1.528(2) ?
  C22 C26 . 1.537(3) ?
  C22 H22 . 0.9800 ?
  C23 C24 . 1.499(3) ?
  C24 C25 . 1.505(3) ?
  C24 H241 . 0.9700 ?
  C24 H242 . 0.9700 ?
  C25 H251 . 0.9600 ?
  C25 H252 . 0.9600 ?
  C25 H253 . 0.9600 ?
  C26 H261 . 0.9600 ?
  C26 H262 . 0.9600 ?
  C26 H263 . 0.9600 ?