#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/07/8100714.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_8100714
loop_
_publ_author_name
'Gültekin, Zeynep'
'Frey, Wolfgang'
'Jäger, Volker'
_publ_section_title
;
Crystal structure of 4-O-acetyl-2,3-O-isopropylidene-D-lyxo-5-hexenose-
N-(tert-butoxycarbonyl) hydrazone, C₁₆H₂₆N₂O₆
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              407
_journal_page_last               408
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C16 H26 N2 O6'
_chemical_formula_sum            'C16 H26 N2 O6'
_chemical_formula_weight         342.39
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_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                   11.2063(6)
_cell_length_b                   12.3253(8)
_cell_length_c                   13.9731(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1930.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.178
_cod_database_code               8100714
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'
loop_
_atom_site_label
_atom_site_type_symbol
_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
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8900(2) 0.5141(2) 0.4620(2) 0.0562(7) Uani 1 4 a d U . .
O1 O 1.0865(3) 0.6624(2) 0.33911(18) 0.0712(8) Uani 1 4 a d U . .
C1 C 1.0710(3) 0.6085(3) 0.4284(3) 0.0586(9) Uani 1 4 a d U . .
H1 H 1.1019 0.5343 0.4238 0.070 Uiso 1 4 a calc R . .
N2 N 0.7701(2) 0.5157(2) 0.4834(2) 0.0565(7) Uani 1 4 a d U . .
H2 H 0.7346 0.5754 0.4976 0.068 Uiso 1 4 a calc R . .
O2 O 1.1391(2) 0.78067(17) 0.45716(18) 0.0590(6) Uani 1 4 a d U . .
C2 C 1.1489(3) 0.6744(3) 0.4966(3) 0.0563(8) Uani 1 4 a d U . .
H2A H 1.2318 0.6496 0.4922 0.068 Uiso 1 4 a calc R . .
O3 O 0.7522(2) 0.3337(2) 0.4657(3) 0.0941(11) Uani 1 4 a d U . .
C3 C 1.1316(3) 0.7696(3) 0.3545(3) 0.0613(9) Uani 1 4 a d U . .
O4 O 0.59574(18) 0.44068(18) 0.5004(2) 0.0706(7) Uani 1 4 a d U . .
C4 C 1.0455(5) 0.8528(4) 0.3187(3) 0.0883(14) Uani 1 4 a d U . .
H4A H 1.0777 0.9240 0.3294 0.133 Uiso 1 4 a calc R . .
H4B H 0.9712 0.8457 0.3523 0.133 Uiso 1 4 a calc R . .
H4C H 1.0324 0.8423 0.2515 0.133 Uiso 1 4 a calc R . .
O5 O 1.1850(2) 0.7536(2) 0.6495(2) 0.0687(7) Uani 1 4 a d U . .
C5 C 1.2535(4) 0.7772(4) 0.3089(4) 0.0846(13) Uani 1 4 a d U . .
H5A H 1.2853 0.8487 0.3185 0.127 Uiso 1 4 a calc R . .
H5B H 1.2470 0.7629 0.2415 0.127 Uiso 1 4 a calc R . .
H5C H 1.3057 0.7248 0.3377 0.127 Uiso 1 4 a calc R . .
C6 C 1.1104(3) 0.6765(3) 0.6003(3) 0.0629(9) Uani 1 4 a d U . .
H6 H 1.0273 0.7010 0.6038 0.075 Uiso 1 4 a calc R . .
O6 O 1.0268(3) 0.8492(3) 0.6939(3) 0.1155(13) Uani 1 4 a d U . .
C7 C 1.1198(5) 0.5675(4) 0.6452(4) 0.0888(14) Uani 1 4 a d U . .
H7 H 1.0683 0.5142 0.6224 0.107 Uiso 1 4 a calc R . .
C8 C 1.1917(7) 0.5398(5) 0.7120(5) 0.120(2) Uani 1 4 a d U . .
H8A H 1.2448 0.5902 0.7371 0.143 Uiso 1 4 a calc R . .
H8B H 1.1907 0.4692 0.7354 0.143 Uiso 1 4 a calc R . .
C9 C 1.1303(5) 0.8351(4) 0.6971(3) 0.0766(11) Uani 1 4 a d U . .
C10 C 1.2177(6) 0.9019(5) 0.7527(4) 0.1120(19) Uani 1 4 a d U . .
H10A H 1.2965 0.8731 0.7440 0.168 Uiso 1 4 a calc R . .
H10B H 1.1971 0.8999 0.8194 0.168 Uiso 1 4 a calc R . .
H10C H 1.2154 0.9755 0.7303 0.168 Uiso 1 4 a calc R . .
C11 C 0.9410(3) 0.6055(3) 0.4526(3) 0.0578(9) Uani 1 4 a d U . .
H11 H 0.8982 0.6696 0.4606 0.069 Uiso 1 4 a calc R . .
C12 C 0.7093(3) 0.4196(3) 0.4815(3) 0.0544(8) Uani 1 4 a d U . .
C13 C 0.5045(3) 0.3543(3) 0.4997(3) 0.0642(10) Uani 1 4 a d U . .
C14 C 0.5275(5) 0.2767(5) 0.5781(5) 0.130(2) Uani 1 4 a d U . .
H14A H 0.5278 0.3147 0.6381 0.194 Uiso 1 4 a calc R . .
H14B H 0.6035 0.2426 0.5684 0.194 Uiso 1 4 a calc R . .
H14C H 0.4660 0.2225 0.5788 0.194 Uiso 1 4 a calc R . .
C15 C 0.3914(4) 0.4162(5) 0.5170(6) 0.150(3) Uani 1 4 a d U . .
H15A H 0.3790 0.4669 0.4658 0.224 Uiso 1 4 a calc R . .
H15B H 0.3973 0.4548 0.5765 0.224 Uiso 1 4 a calc R . .
H15C H 0.3254 0.3666 0.5198 0.224 Uiso 1 4 a calc R . .
C16 C 0.5006(4) 0.3008(5) 0.4046(4) 0.113(2) Uani 1 4 a d U . .
H16A H 0.4851 0.3541 0.3561 0.170 Uiso 1 4 a calc R . .
H16B H 0.4383 0.2473 0.4041 0.170 Uiso 1 4 a calc R . .
H16C H 0.5758 0.2664 0.3921 0.170 Uiso 1 4 a calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.271(4) . ?
N1 N2 1.376(3) . ?
O1 C1 1.424(5) . ?
O1 C3 1.430(4) . ?
C1 C11 1.497(4) . ?
C1 C2 1.526(5) . ?
C1 H1 0.9800 . ?
N2 C12 1.367(4) . ?
N2 H2 0.8600 . ?
O2 C2 1.425(4) . ?
O2 C3 1.444(5) . ?
C2 C6 1.512(5) . ?
C2 H2A 0.9800 . ?
O3 C12 1.184(4) . ?
C3 C4 1.494(6) . ?
C3 C5 1.511(5) . ?
O4 C12 1.325(4) . ?
O4 C13 1.476(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O5 C9 1.351(5) . ?
O5 C6 1.440(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.486(6) . ?
C6 H6 0.9800 . ?
O6 C9 1.173(6) . ?
C7 C8 1.280(8) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?
C9 C10 1.497(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C13 C14 1.477(7) . ?
C13 C16 1.484(6) . ?
C13 C15 1.499(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21183667
