#------------------------------------------------------------------------------
#$Date: 2022-09-14 23:33:16 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020354.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_4020354
loop_
_publ_author_name
'Jordan R. Quinn'
'Steven C. Zimmerman'
_publ_section_title
;
 Structure-Function Studies on a Synthetic Guanosine
 Receptor That Simultaneously Binds Watson-Crick
 and Hoogsteen Sites
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7459
_journal_page_last               7467
_journal_paper_doi               10.1021/jo0501689
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C10 H5 N3 O2'
_chemical_formula_sum            'C10 H5 N3 O2'
_chemical_formula_weight         199.17
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.447(8)
_cell_length_b                   6.625(3)
_cell_length_c                   7.767(4)
_cell_measurement_temperature    193(2)
_cell_volume                     897.8(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.474
_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 2ac 2n '
_cod_database_code               4020354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
C1 C 0.29760(11) 0.2500 0.1760(3) 0.0340(5) Uani 1 2 d S . .
C2 C 0.33859(13) 0.2500 0.0199(3) 0.0406(5) Uani 1 2 d S . .
H2 H 0.3923(14) 0.2500 0.019(3) 0.042(6) Uiso 1 2 d S . .
C3 C 0.29798(12) 0.2500 -0.1301(3) 0.0393(5) Uani 1 2 d S . .
H3 H 0.3215(13) 0.2500 -0.238(3) 0.043(6) Uiso 1 2 d S . .
C4 C 0.21673(12) 0.2500 -0.1247(3) 0.0342(5) Uani 1 2 d S . .
C5 C 0.16996(13) 0.2500 -0.2740(3) 0.0387(5) Uani 1 2 d S . .
H5 H 0.1942(12) 0.2500 -0.383(3) 0.036(6) Uiso 1 2 d S . .
C6 C 0.09169(13) 0.2500 -0.2607(3) 0.0421(5) Uani 1 2 d S . .
H6 H 0.0597(13) 0.2500 -0.361(3) 0.044(6) Uiso 1 2 d S . .
C7 C 0.05585(13) 0.2500 -0.0971(3) 0.0407(5) Uani 1 2 d S . .
H7 H 0.0016(14) 0.2500 -0.089(3) 0.038(6) Uiso 1 2 d S . .
C8 C 0.10038(12) 0.2500 0.0466(3) 0.0339(5) Uani 1 2 d S . .
C9 C 0.18156(11) 0.2500 0.0409(2) 0.0310(5) Uani 1 2 d S . .
C10 C 0.33889(11) 0.2500 0.3379(3) 0.0362(5) Uani 1 2 d S . .
N1 N 0.22165(9) 0.2500 0.1908(2) 0.0324(4) Uani 1 2 d S . .
N2 N 0.37166(11) 0.2500 0.4664(2) 0.0456(5) Uani 1 2 d S . .
N3 N 0.06373(9) 0.2500 0.2182(2) 0.0390(5) Uani 1 2 d S . .
O1 O 0.05026(10) 0.0899(2) 0.28437(18) 0.0833(6) Uani 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
C1 N1 1.330(3) . ?
C1 C2 1.408(3) . ?
C1 C10 1.449(3) . ?
C2 C3 1.363(3) . ?
C2 H2 0.94(2) . ?
C3 C4 1.418(3) . ?
C3 H3 0.93(2) . ?
C4 C5 1.418(3) . ?
C4 C9 1.425(3) . ?
C5 C6 1.370(3) . ?
C5 H5 0.95(2) . ?
C6 C7 1.416(3) . ?
C6 H6 0.96(2) . ?
C7 C8 1.360(3) . ?
C7 H7 0.95(2) . ?
C8 C9 1.417(3) . ?
C8 N3 1.478(3) . ?
C9 N1 1.358(3) . ?
C10 N2 1.150(3) . ?
N3 O1 1.2021(16) 7_565 ?
N3 O1 1.2021(16) . ?
