#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000255.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_2000255
loop_
_publ_author_name
'Bird, C. W.'
'Nyburg, S. C.'
'Parkins, A. W.'
_publ_section_title
;
 2,2-Dimethyl-1,2,3,4-tetrahydrobenzimidazo[3,2-a]pyrimid-4-one
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1943
_journal_page_last               1945
_journal_paper_doi               10.1107/S0108270191002780
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H13 N3 O'
_chemical_formula_weight         215.25
_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                114.79(3)
_cell_angle_beta                 106.01(4)
_cell_angle_gamma                90.39(4)
_cell_formula_units_Z            2
_cell_length_a                   6.678(3)
_cell_length_b                   9.635(3)
_cell_length_c                   9.947(5)
_cell_volume                     553.0(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.655
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_F_000             228
_cod_data_source_file            li0065.cif
_cod_data_source_block           li0065a
_cod_original_cell_volume        553.0
_cod_original_formula_sum        C12H13N3O
_cod_database_code               2000255
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .7019(3) 1.0479(2) .4118(2)
C2 .7778(3) 1.3057(2) .6229(2)
C3 .5445(4) 1.3161(3) .5735(3)
C4 .4332(3) 1.2213(3) .4037(3)
C5 .4467(3) .9680(2) .1834(2)
C6 .2748(4) .9452(3) .0580(3)
C7 .2465(4) .8087(3) -.0753(3)
C8 .3858(4) .7037(3) -.0819(3)
C9 .5592(4) .7283(3) .0442(3)
C10 .5895(3) .8634(2) .1792(2)
C11 .8968(4) 1.3840(3) .5576(3)
C12 .8668(5) 1.3790(3) .7998(3)
N1 .8020(3) 1.14045(19) .56287(19)
N2 .5203(2) 1.08913(18) .33521(18)
N3 .7498(3) .91611(19) .32327(19)
O1 .2778(3) 1.2511(2) .3293(2)
H1 .933(4) 1.121(3) .596(3)
H3A .523(3) 1.421(3) .599(2)
H3B .470(3) 1.281(3) .630(3)
H6 .179(4) 1.020(3) .066(3)
H7 .123(4) .784(3) -.163(3)
H8 .362(4) .610(3) -.179(3)
H9 .660(4) .659(3) .039(3)
H11A 1.054(4) 1.370(3) .585(3)
H11B .882(4) 1.501(3) .599(3)
H11C .836(4) 1.335(3) .436(3)
H12A .789(4) 1.331(3) .844(3)
H12B 1.020(4) 1.375(3) .827(3)
H12C .850(4) 1.494(3) .844(3)
