#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/12/7051297.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_7051297
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              463
_journal_page_last               470
_journal_paper_doi               10.1039/b001843k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C6 H8 N2'
_chemical_formula_sum            'C6 H8 N2'
_chemical_formula_weight         108.14
_chemical_name_common            2,3-Dimethylpyrazine
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 108.613(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8108(14)
_cell_length_b                   6.5509(14)
_cell_length_c                   12.164(3)
_cell_measurement_temperature    183(2)
_cell_volume                     589.9(2)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.218
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.19000(11) 0.03391(13) 0.36314(6) 0.0320(2) Uani 1 d . . .
C2 C 0.26837(11) 0.07695(13) 0.47546(7) 0.0266(2) Uani 1 d . . .
C3 C 0.25654(12) -0.05902(14) 0.56302(8) 0.0277(2) Uani 1 d . . .
N4 N 0.16210(11) -0.23267(13) 0.53665(7) 0.0342(2) Uani 1 d . . .
C5 C 0.08127(14) -0.27169(15) 0.42342(9) 0.0361(2) Uani 1 d . . .
H5 H 0.0106 -0.3937 0.4013 0.043 Uiso 1 d R . .
C6 C 0.09689(13) -0.14168(16) 0.33803(8) 0.0351(2) Uani 1 d . . .
H6 H 0.0401 -0.1774 0.2590 0.042 Uiso 1 calc R . .
C7 C 0.36865(14) 0.27525(15) 0.50484(9) 0.0353(2) Uani 1 d . . .
H7A H 0.3693 0.3434 0.4333 0.053 Uiso 1 d R . .
H7B H 0.4932 0.2488 0.5537 0.053 Uiso 1 d R . .
H7C H 0.3089 0.3631 0.5467 0.053 Uiso 1 d R . .
C8 C 0.35169(14) -0.01445(18) 0.68875(8) 0.0383(3) Uani 1 d . . .
H8A H 0.3216 -0.1201 0.7366 0.057 Uiso 1 d R . .
H8B H 0.3131 0.1190 0.7086 0.057 Uiso 1 d R . .
H8C H 0.4825 -0.0131 0.7032 0.057 Uiso 1 d R . .
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
N1 C2 1.3369(11) . ?
N1 C6 1.3429(13) . ?
C2 C3 1.4139(12) . ?
C2 C7 1.5000(13) . ?
C3 N4 1.3380(12) . ?
C3 C8 1.5003(13) . ?
N4 C5 1.3439(13) . ?
C5 C6 1.3784(15) . ?
C5 H5 0.9600 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9799 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 20843
