#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/15/8101591.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_8101591
loop_
_publ_author_name
'Poje, Nevenka'
'Poje, Mirko'
'Vicković, Ivan'
_publ_section_title
;
Crystal structure of (S)-1-oxa-3,6,8-triaza-3,6,8-trimethylspiro-
[4.4]nonane-2,4,7,9-tetraone, C₈H₉N₃O₅
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              533
_journal_page_last               534
_journal_volume                  214
_journal_year                    1999
_chemical_formula_analytical     'C8 H9 N3 O5'
_chemical_formula_sum            'C8 H9 N3 O5'
_chemical_formula_weight         227.18
_chemical_melting_point          529.5(5)
_chemical_name_common            (S)-3,6,8-trimethylcaffolide
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      170
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.429(2)
_cell_length_b                   9.429(2)
_cell_length_c                   19.234(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1480.9(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      1.53
_refine_diff_density_rms         0.035
_refine_ls_R_factor_obs          0.0356
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '529-530 K' was changed to '529.5(5)'
- 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               8101591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, x, z+5/6'
'y, -x+y, z+1/6'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.4925(3) 0.4159(3) 0.4199(2) 0.0462(7) Uani 1 d . .
O2 O 0.7618(4) 0.5495(4) 0.4431(2) 0.0668(10) Uani 1 d . .
O4 O 0.4744(4) 0.5744(4) 0.2588(2) 0.0605(9) Uani 1 d . .
O7 O -0.0151(3) 0.1273(4) 0.3428(3) 0.0561(8) Uani 1 d . .
O9 O 0.3461(4) 0.6248(3) 0.4321(3) 0.0593(8) Uani 1 d . .
N3 N 0.6590(4) 0.5998(4) 0.3431(3) 0.0406(8) Uani 1 d . .
N6 N 0.2652(4) 0.2724(4) 0.3438(2) 0.0439(8) Uani 1 d . .
N8 N 0.1294(4) 0.3810(4) 0.3950(2) 0.0380(8) Uani 1 d . .
C2 C 0.6511(5) 0.5259(5) 0.4048(3) 0.0455(11) Uani 1 d . .
C3 C 0.8131(5) 0.7165(6) 0.3108(3) 0.0631(13) Uani 1 d . .
H3A H 0.8908 0.8128 0.3472 0.121 Uiso 1 d . .
H3B H 0.7888 0.7737 0.2657 0.121 Uiso 1 d . .
H3C H 0.8772 0.6543 0.2927 0.121 Uiso 1 d . .
C4 C 0.5081(5) 0.5415(5) 0.3140(3) 0.0410(9) Uani 1 d . .
C5 C 0.3891(4) 0.4260(4) 0.3681(1) 0.0372(9) Uani 1 d . .
C6 C 0.2983(5) 0.1598(5) 0.3034(3) 0.0615(13) Uani 1 d . .
H6A H 0.3694 0.2202 0.2564 0.127 Uiso 1 d . .
H6B H 0.1838 0.0527 0.2878 0.127 Uiso 1 d . .
H6C H 0.3692 0.1207 0.3349 0.127 Uiso 1 d . .
C7 C 0.1128(5) 0.2445(5) 0.3581(3) 0.0383(9) Uani 1 d . .
C8 C -0.0076(5) 0.3933(6) 0.4219(3) 0.0602(13) Uani 1 d . .
H8A H -0.1163 0.3035 0.3934 0.125 Uiso 1 d . .
H8B H 0.0108 0.5178 0.4100 0.125 Uiso 1 d . .
H8C H -0.0231 0.3736 0.4768 0.125 Uiso 1 d . .
C9 C 0.2889(5) 0.4953(5) 0.4027(2) 0.0386(9) Uani 1 d . .
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
O1 C2 1.358(5) . yes
O1 C5 1.429(4) . yes
O2 C2 1.203(4) . yes
O4 C4 1.192(5) . yes
O7 C7 1.196(4) . yes
O9 C9 1.201(4) . yes
N3 C2 1.361(5) . yes
N3 C4 1.363(5) . yes
N3 C3 1.453(5) . yes
N6 C7 1.353(5) . yes
N6 C5 1.410(4) . yes
N6 C6 1.470(5) . yes
N8 C9 1.350(5) . yes
N8 C7 1.408(5) . yes
N8 C8 1.449(5) . yes
C4 C5 1.518(5) . yes
C5 C9 1.543(5) . yes
C3 H3A 1.088(7) . no
C3 H3B 1.101(9) . no
C3 H3C 1.087(9) . no
C6 H6A 1.104(6) . no
C6 H6B 1.085(7) . no
C6 H6C 1.090(9) . no
C8 H8A 1.096(4) . no
C8 H8B 1.116(9) . no
C8 H8C 1.073(6) . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21183522
