#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/86/1518688.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_1518688
loop_
_publ_author_name
'Gustavo Portalone'
'Luigi Bencivenni'
'Marcello Colapietro'
'Andrea Pieretti'
'Fabio Ramondo'
_publ_section_title
;
 The effect of hydrogen bonding on the structures of uracil and some
 methyl derivatives studied by experiment and theory
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              57
_journal_page_last               68
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C5 H6 N2 O2'
_chemical_formula_weight         126.115
_chemical_name_common            thymine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 104.92(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.889(7)
_cell_length_b                   6.852(3)
_cell_length_c                   6.784(3)
_cell_volume                     578.9(5)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             264
_refine_ls_number_parameters     100
_refine_ls_number_reflns         604
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_gt          0.0637
_cod_data_source_file            Acta-Chem-Scand-1999-53-57-68.cif
_cod_data_source_block           thymine
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1518688
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O Uiso 0.4878(2) -0.0076(3) 0.2430(4) 1.000 0.0564(9)
O2 O Uiso 0.7810(2) -0.3511(3) 0.5833(4) 1.000 0.0624(10)
N1 N Uiso 0.6387(3) 0.1603(3) 0.4037(4) 1.000 0.0493(11)
N3 N Uiso 0.6361(3) -0.1750(3) 0.4166(4) 1.000 0.0461(10)
C2 C Uiso 0.5824(3) -0.0071(4) 0.3481(5) 1.000 0.0450(11)
C4 C Uiso 0.7425(3) -0.1895(4) 0.5342(6) 1.000 0.0476(13)
C5 C Uiso 0.7971(3) -0.0042(4) 0.5895(5) 1.000 0.0491(12)
C6 C Uiso 0.7436(3) 0.1610(4) 0.5225(6) 1.000 0.0493(13)
C7 C Uiso 0.9110(4) -0.0073(6) 0.7179(8) 1.000 0.0714(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C6 122.5(3) yes
C2 N3 C4 126.3(3) yes
O1 C2 N1 122.4(3) yes
O1 C2 N3 122.0(3) yes
N1 C2 N3 115.5(3) yes
O2 C4 N3 119.2(3) yes
O2 C4 C5 125.8(4) yes
N3 C4 C5 115.0(3) yes
C4 C5 C6 118.5(3) no
C4 C5 C7 118.3(3) no
C6 C5 C7 123.3(3) no
N1 C6 C5 122.3(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 1.244(5) yes
O2 C4 1.224(4) yes
N1 C2 1.358(4) yes
N1 C6 1.384(5) yes
N3 C2 1.361(4) yes
N3 C4 1.401(5) yes
C4 C5 1.453(4) no
C5 C6 1.342(4) no
C5 C7 1.502(7) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 O1 179.3(3) no
C6 N1 C2 N3 -0.2(5) no
C2 N1 C6 C5 0.5(6) no
C4 N3 C2 O1 179.5(3) no
C4 N3 C2 N1 -1.0(5) no
C2 N3 C4 O2 -179.2(4) no
C2 N3 C4 C5 1.7(5) no
O2 C4 C5 C6 179.7(4) no
O2 C4 C5 C7 0.1(6) no
N3 C4 C5 C6 -1.2(5) no
N3 C4 C5 C7 179.2(4) no
C4 C5 C6 N1 0.2(6) no
C7 C5 C6 N1 179.8(4) no
