#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001050.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_2001050
loop_
_publ_author_name
'Peters, D. A.'
'Beddoes, R. L.'
'Joule, J. A.'
_publ_section_title
;
 Structures of 3-methoxypyrazine 1-oxide (1a) and
 3-methoxy-5-methylpyrazine 1-oxide (1b)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              307
_journal_page_last               311
_journal_paper_doi               10.1107/S0108270191008624
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C6 H8 N2 O2'
_chemical_formula_weight         140.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0056(5)
_cell_length_b                   12.7140(6)
_cell_length_c                   6.6861(9)
_cell_volume                     680.53(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             296
_cod_data_source_file            he0025.cif
_cod_data_source_block           he0025b
_cod_original_cell_volume        680.5(2)
_cod_database_code               2001050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .5041(2) .76059(12) -.0063
O2 .2396(3) .44027(13) -.005(3)
N1 .5088(3) .65890(10) .006(4)
N2 .5294(3) .4416(2) -.004(4)
C1 .6655(4) .5033(2) .004(4)
C2 .6599(4) .6091(2) -.010(4)
C3 .3690(4) .6015(2) -.016(4)
C4 .3872(4) .4929(2) -.007(4)
C5 .8327(5) .4484(5) .005(4)
C6 .2453(5) .3262(3) -.0202(4)
H2 .760(3) .657(2) -.039(11)
H3 .263(3) .644(2) .038(7)
H51 .844(7) .427(5) .12(2)
H52 .828(5) .383(3) -.093(11)
H53 .930(4) .500(2) -.106(7)
H61 .140(4) .300(2) .075(9)
H62 .327(6) .313(3) -.173(8)
H63 .312(5) .291(2) .01(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 N1 1.297(3)
O2 C4 1.358(4)
O2 C6 1.454(5)
N1 C2 1.370(4)
N1 C3 1.344(4)
N2 C1 1.344(3)
N2 C4 1.313(3)
C1 C2 1.349(3)
C1 C5 1.510(5)
C3 C4 1.390(4)
C2 H2 1.03(3)
C3 H3 1.07(3)
C5 H51 0.80(10)
C5 H52 1.06(6)
C5 H53 1.26(4)
C6 H61 1.11(4)
C6 H62 1.22(5)
C6 H63 0.72(7)
