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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000143
loop_
_publ_author_name
'Peters, D. A.'
'Beddoes, R. L.'
'Allway, P. A.'
'Joule, J. A.'
_publ_section_title
;
 Structure of 3-methoxypyrazine-2-carbaldehyde
 2,4-dinitrophenylhydrazone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2588
_journal_page_last               2591
_journal_paper_doi               10.1107/S0108270191005942
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H10 N6 O5'
_chemical_formula_weight         318.25
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.246(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1026(9)
_cell_length_b                   9.404(2)
_cell_length_c                   21.372(2)
_cell_volume                     1355.7(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.026
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             656
_cod_data_source_file            he0016.cif
_cod_data_source_block           he0016a
_cod_original_cell_volume        1355.8(7)
_cod_database_code               2000143
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .1160(10) .2390(10) .4739(4)
N2 .2030(10) .3309(8) .5187(3)
N3 .2370(10) .4620(7) .4980(3)
C4 .3290(10) .5590(10) .5440(4)
C5 .3720(10) .7000(10) .5307(4)
C6 .4600(10) .7960(10) .5800(5)
C7 .5100(10) .7530(10) .6429(4)
C8 .4720(10) .6160(10) .6600(4)
C9 .3830(10) .5220(10) .6121(4)
O10 -.0780(10) .0141(6) .3974(3)
N11 -.1290(10) .1393(8) .3000(3)
C12 -.0590(10) .1310(10) .3647(4)
C13 .0380(10) .2490(10) .4020(4)
N14 .0630(10) .3706(7) .3743(3)
C15 -.0110(10) .3740(10) .3081(4)
C16 -.105(2) .2630(10) .2725(4)
N17 .3220(10) .7520(10) .4629(4)
O18 .2520(10) .6690(7) .4170(3)
O19 .3560(10) .8747(8) .4542(3)
N20 .6020(10) .8559(8) .6957(4)
O21 .6450(10) .9727(8) .6794(4)
O22 .6340(10) .8207(7) .7529(3)
C23 -.165(2) -.1080(10) .3578(5)
H1 .1011 .1477 .4910
H3 .1968 .4852 .4524
H6 .4863 .8903 .5694
H8 .5059 .5892 .7050
H9 .3562 .4284 .6240
H15 .0020 .4589 .2857
H16 -.1568 .2715 .2259
H231 -.2945 -.0856 .3304
H232 -.0851 -.1341 .3312
H233 -.1703 -.1854 .3858
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N2 1.300(10)
C1 C13 1.470(10)
N2 N3 1.356(9)
N3 C4 1.350(10)
C4 C5 1.410(10)
C4 C9 1.430(10)
C5 C6 1.380(10)
C5 N17 1.460(10)
C6 C7 1.340(10)
C7 C8 1.380(10)
C7 N20 1.480(10)
C8 C9 1.350(10)
O10 C12 1.330(10)
O10 C23 1.450(10)
N11 C12 1.320(10)
N11 C16 1.330(10)
C12 C13 1.410(10)
C13 N14 1.330(10)
N14 C15 1.350(10)
C15 C16 1.350(10)
N17 O18 1.227(9)
N17 O19 1.208(9)
N20 O21 1.219(9)
N20 O22 1.216(9)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053195