#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100246.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_4100246
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C12 H20 N4 O3, H2 O'
_chemical_formula_sum            'C12 H22 N4 O4'
_chemical_formula_weight         286.34
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.240(3)
_cell_length_b                   21.081(5)
_cell_length_c                   6.1137(14)
_cell_measurement_temperature    193(2)
_cell_volume                     1577.6(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.206
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_original_sg_symbol_Hall     'P 2 2ab '
_cod_database_code               4100246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.63250(15) 0.64753(9) 0.7986(3) 0.0315(5) Uani 1 1 d . . .
H10 H 0.6677 0.6489 0.6731 0.038 Uiso 1 1 calc R . .
O3 O 0.71141(16) 0.62743(8) 1.3572(3) 0.0435(5) Uani 1 1 d . . .
O1 O 0.48942(14) 0.67860(9) 1.0000(3) 0.0469(5) Uani 1 1 d . . .
O2 O 0.75855(16) 0.70281(8) 1.1229(3) 0.0507(5) Uani 1 1 d . . .
N4 N 0.6607(2) 0.41388(10) 0.6572(4) 0.0516(6) Uani 1 1 d . . .
N1 N 0.38246(16) 0.71506(9) 0.6157(3) 0.0338(5) Uani 1 1 d . . .
H1A H 0.3633 0.6744 0.6473 0.051 Uiso 1 1 calc R . .
H1B H 0.3619 0.7245 0.4764 0.051 Uiso 1 1 calc R . .
H1C H 0.3485 0.7419 0.7105 0.051 Uiso 1 1 calc R . .
C8 C 0.7172(2) 0.65073(11) 1.1678(4) 0.0326(6) Uani 1 1 d . . .
C6 C 0.5402(2) 0.68020(11) 0.8264(4) 0.0349(6) Uani 1 1 d . . .
N3 N 0.68627(19) 0.51283(10) 0.5575(3) 0.0446(6) Uani 1 1 d . . .
H3 H 0.6869 0.5471 0.4752 0.054 Uiso 1 1 calc R . .
C14 C 0.7046(2) 0.44731(12) 0.8281(5) 0.0475(7) Uani 1 1 d . . .
H14 H 0.7210 0.4298 0.9675 0.057 Uiso 1 1 calc R . .
C5 C 0.50303(19) 0.72226(11) 0.6370(4) 0.0351(6) Uani 1 1 d . . .
H5 H 0.5392 0.7081 0.4988 0.042 Uiso 1 1 calc R . .
C2 C 0.4997(2) 0.83912(12) 0.5077(4) 0.0431(7) Uani 1 1 d . . .
H2 H 0.4196 0.8343 0.4798 0.052 Uiso 1 1 calc R . .
C12 C 0.6508(3) 0.45534(12) 0.4981(5) 0.0494(7) Uani 1 1 d . . .
H12 H 0.6220 0.4457 0.3578 0.059 Uiso 1 1 calc R . .
C7 C 0.67392(19) 0.60970(11) 0.9786(4) 0.0301(6) Uani 1 1 d . . .
H7 H 0.6122 0.5835 1.0362 0.036 Uiso 1 1 calc R . .
C10 C 0.7216(2) 0.50873(12) 0.7711(4) 0.0368(6) Uani 1 1 d . . .
C9 C 0.7638(2) 0.56413(11) 0.8994(4) 0.0364(6) Uani 1 1 d . . .
H9A H 0.8159 0.5881 0.8072 0.044 Uiso 1 1 calc R . .
H9B H 0.8043 0.5481 1.0281 0.044 Uiso 1 1 calc R . .
C4 C 0.5328(2) 0.79124(11) 0.6830(5) 0.0413(7) Uani 1 1 d . . .
H4A H 0.6129 0.7939 0.7034 0.050 Uiso 1 1 calc R . .
H4B H 0.4982 0.8039 0.8227 0.050 Uiso 1 1 calc R . .
C3 C 0.5201(3) 0.90644(13) 0.5910(6) 0.0703(10) Uani 1 1 d . . .
H3A H 0.5978 0.9117 0.6249 0.106 Uiso 1 1 calc R . .
H3B H 0.4767 0.9138 0.7234 0.106 Uiso 1 1 calc R . .
H3C H 0.4988 0.9370 0.4782 0.106 Uiso 1 1 calc R . .
C1 C 0.5596(3) 0.82827(15) 0.2944(5) 0.0643(9) Uani 1 1 d . . .
H1D H 0.6385 0.8303 0.3200 0.096 Uiso 1 1 calc R . .
H1E H 0.5386 0.8611 0.1889 0.096 Uiso 1 1 calc R . .
H1F H 0.5403 0.7864 0.2360 0.096 Uiso 1 1 calc R . .
O4 O 0.8055(2) 0.78371(13) 0.8004(3) 0.0576(6) Uani 1 1 d . . .
H11A H 0.857(4) 0.794(2) 0.870(7) 0.105(17) Uiso 1 1 d . . .
H11B H 0.779(3) 0.7528(17) 0.871(6) 0.089(14) Uiso 1 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
N2 C6 1.334(3) . ?
N2 C7 1.451(3) . ?
N2 H10 0.8800 . ?
O3 C8 1.260(3) . ?
O1 C6 1.230(3) . ?
O2 C8 1.240(3) . ?
N4 C12 1.313(4) . ?
N4 C14 1.370(4) . ?
N1 C5 1.489(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C8 C7 1.538(3) . ?
C6 C5 1.528(3) . ?
N3 C12 1.338(3) . ?
N3 C10 1.378(3) . ?
N3 H3 0.8800 . ?
C14 C10 1.357(4) . ?
C14 H14 0.9500 . ?
C5 C4 1.525(3) . ?
C5 H5 1.0000 . ?
C2 C1 1.514(4) . ?
C2 C4 1.527(4) . ?
C2 C3 1.528(4) . ?
C2 H2 1.0000 . ?
C12 H12 0.9500 . ?
C7 C9 1.538(3) . ?
C7 H7 1.0000 . ?
C10 C9 1.498(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
O4 H11A 0.80(5) . ?
O4 H11B 0.85(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 25053095
