#------------------------------------------------------------------------------
#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/12/4021284.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_4021284
loop_
_publ_author_name
'P. Rzepecki'
'H. Gallmeier'
'N. Geib'
'Katarina Cernovska'
'B. König'
'T. Schrader'
_publ_section_title
;
 New Heterocyclic β-Sheet Ligands with Peptidic
 Recognition Elements
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5168
_journal_page_last               5178
_journal_paper_doi               10.1021/jo0496603
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C8 H11 N3 O4'
_chemical_formula_sum            'C8 H11 N3 O4'
_chemical_formula_weight         213.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.687(14)
_cell_angle_beta                 96.857(13)
_cell_angle_gamma                95.235(14)
_cell_formula_units_Z            2
_cell_length_a                   6.3241(7)
_cell_length_b                   6.4956(8)
_cell_length_c                   12.4132(15)
_cell_measurement_temperature    173(1)
_cell_volume                     502.70(11)
_diffrn_ambient_temperature      173(1)
_exptl_crystal_density_diffrn    1.408
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4021284
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O Uani 0.5176(2) 0.3030(3) 0.83960(11) 1.000 0.0592(6)
O2 O Uani 0.84362(19) 0.26687(18) 0.92490(10) 1.000 0.0349(4)
O3 O Uani 0.90697(19) 0.25416(17) 0.39149(10) 1.000 0.0335(4)
O4 O Uani 0.56718(18) 0.24439(17) 0.43117(10) 1.000 0.0325(4)
N1 N Uani 0.6899(2) 0.2657(2) 0.64125(11) 1.000 0.0283(5)
N2 N Uani 0.8371(2) 0.25564(19) 0.56788(11) 1.000 0.0258(4)
N3 N Uani 1.2148(3) 0.2432(2) 0.56420(16) 1.000 0.0373(6)
C1 C Uani 1.0446(3) 0.2527(2) 0.61957(14) 1.000 0.0264(5)
C2 C Uani 1.0280(3) 0.2582(3) 0.72920(15) 1.000 0.0283(6)
C3 C Uani 0.8094(3) 0.2675(2) 0.73669(14) 1.000 0.0271(5)
C4 C Uani 0.7039(3) 0.2807(3) 0.83739(15) 1.000 0.0327(6)
C5 C Uani 0.7664(4) 0.2861(4) 1.03090(16) 1.000 0.0436(7)
C6 C Uani 0.9365(4) 0.2225(4) 1.11184(17) 1.000 0.0471(8)
C7 C Uani 0.7772(3) 0.2519(2) 0.45510(14) 1.000 0.0264(5)
C8 C Uani 0.4943(3) 0.2423(4) 0.31603(15) 1.000 0.0385(7)
H2 H Uiso 1.133(3) 0.259(3) 0.7808(17) 1.000 0.031(5)
H3A H Uiso 1.341(4) 0.247(3) 0.5976(19) 1.000 0.045(6)
H3B H Uiso 1.187(4) 0.251(3) 0.496(2) 1.000 0.059(7)
H5A H Uiso 0.736(4) 0.438(4) 1.044(2) 1.000 0.073(7)
H5B H Uiso 0.631(4) 0.202(3) 1.023(2) 1.000 0.068(7)
H6A H Uiso 0.904(4) 0.246(3) 1.183(2) 1.000 0.065(7)
H6B H Uiso 0.945(4) 0.072(4) 1.097(2) 1.000 0.073(7)
H6C H Uiso 1.085(5) 0.296(4) 1.111(2) 1.000 0.091(9)
H8A H Uiso 0.339(4) 0.237(3) 0.3097(18) 1.000 0.054(6)
H8B H Uiso 0.546(3) 0.123(3) 0.2803(18) 1.000 0.043(5)
H8C H Uiso 0.546(3) 0.372(3) 0.2909(16) 1.000 0.041(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.203(2) . . yes
O2 C4 1.329(2) . . yes
O2 C5 1.459(2) . . yes
O3 C7 1.205(2) . . yes
O4 C7 1.322(2) . . yes
O4 C8 1.447(2) . . yes
N1 N2 1.3807(19) . . yes
N1 C3 1.326(2) . . yes
N2 C1 1.393(2) . . yes
N2 C7 1.404(2) . . yes
N3 C1 1.348(3) . . yes
N3 H3A 0.85(3) . . no
N3 H3B 0.85(2) . . no
C1 C2 1.376(3) . . no
C2 C3 1.403(3) . . no
C3 C4 1.487(3) . . no
C5 C6 1.488(3) . . no
C2 H2 0.87(2) . . no
C5 H5A 1.03(3) . . no
C5 H5B 0.96(2) . . no
C6 H6A 0.94(2) . . no
C6 H6B 0.99(3) . . no
C6 H6C 1.02(3) . . no
C8 H8A 0.97(3) . . no
C8 H8B 0.97(2) . . no
C8 H8C 0.96(2) . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9462317
