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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000911.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_2000911
loop_
_publ_author_name
'Tari, L. W.'
'Secco, A. S.'
_publ_section_title
;
 Structure of 1-acetylthymine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              905
_journal_page_last               907
_journal_paper_doi               10.1107/S0108270191012556
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C7 H8 N2 O3'
_chemical_formula_sum            'C7 H8 N2 O3'
_chemical_formula_weight         168.5
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.57(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.074(3)
_cell_length_b                   8.611(3)
_cell_length_c                   17.476(4)
_cell_volume                     761.1(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.95
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             352
_cod_data_source_file            br0006.cif
_cod_data_source_block           br0006a
_cod_original_cell_volume        761.2(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000911
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .3938(4) .4747(2) .39800(10)
O(2) -.2302(3) .1942(2) .33120(10)
O(4) -.2990(3) .0611(2) .57787(9)
N(1) .0685(3) .3064(2) .42130(10)
N(3) -.2605(4) .1375(2) .45530(10)
C(2) -.1461(4) .2118(3) .39670(10)
C(4) -.1833(4) .1407(3) .53250(10)
C(5) .0407(4) .2395(2) .55470(10)
C(6) .1527(4) .3143(2) .49970(10)
C(7) .1380(6) .2463(4) .63730(10)
C(8) .2188(5) .3951(3) .37000(10)
C(9) .1536(7) .3860(4) .2861(2)
H(3) -.384(5) .076(3) .4430(10)
H(6) .296(4) .381(2) .5080(10)
H(7A) .196(4) .144(3) .6570(10)
H(7B) -.019(6) .274(3) .673(2)
H(7C) .280(5) .311(3) .6450(10)
H(9A) -.036(6) .418(3) .275(2)
H(9B) .147(5) .280(4) .267(2)
H(9C) .291(5) .458(3) .265(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(8) 1.195(3)
O(2) C(2) 1.200(3)
O(4) C(4) 1.232(3)
N(1) C(2) 1.400(3)
N(1) C(6) 1.404(3)
N(1) C(8) 1.441(3)
N(3) C(2) 1.375(3)
N(3) C(4) 1.375(3)
C(4) C(5) 1.447(3)
C(5) C(6) 1.322(3)
C(5) C(7) 1.490(3)
C(8) C(9) 1.480(4)
N(3) H(3) .84(3)
C(6) H(6) .93(2)
C(7) H(7A) .98(3)
C(7) H(7B) 1.08(3)
C(7) H(7C) .91(3)
C(9) H(9A) 1.00(3)
C(9) H(9B) .97(3)
C(9) H(9C) 1.03(3)
