#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005286.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_2005286
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             2115
_journal_page_last              2117
_publ_section_title
;
6-(3-methylbenzyl)-2-(2-methylpropyl)thio-4(3H)-pyrimidinone
(DABO 622)
;
_chemical_formula_moiety        'C16 H20 N2 O1 S1'
_chemical_formula_sum            'C16 H20 N2 O S'
_[local]_cod_chemical_formula_sum_orig 'C16 H20 N2 O1 S1'
_chemical_formula_weight        288.41
_symmetry_cell_setting          triclinic
_symmetry_space_group_name_H-M  'P -1'
_cell_length_a                  8.566(2)
_cell_length_b                  14.191(4)
_cell_length_c                  7.246(2)
_cell_angle_alpha               91.63(2)
_cell_angle_beta                114.41(9)
_cell_angle_gamma               91.42(2)
_cell_volume                    801.1(4)
_cell_formula_units_Z           2
_exptl_crystal_density_diffrn   1.195
_cell_measurement_radiation     CuK\a
_cell_measurement_temperature   295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
S1              .2660(2)        .3249(1)        .5371(3)        5.38(8)
O1              .7121(5)        .5317(3)        1.0339(6)       5.7(2)
N1              .5182(6)        .4336(3)        .7895(7)        4.2(2)
N2              .5639(6)        .3695(3)        .5156(7)        4.3(2)
C1              .7472(9)        .1722(6)        .150(1)         5.8(3)
C2              .7578(8)        .2659(5)        .216(1)         5.4(3)
C3              .8247(7)        .2937(4)        .419(1)         4.1(3)
C4              .8845(8)        .2253(5)        .555(1)         5.5(3)
C5              .874(1)         .1313(6)        .495(1)         7.0(4)
C6              .804(1)         .1059(5)        .290(1)         6.8(4)
C7              .672(1)         .1446(7)        -.076(1)        10.7(5)
C8              .8325(7)        .3952(4)        .4843(9)        4.6(3)
C9              .7232(7)        .4126(4)        .601(1)         3.9(2)
C10             .7823(7)        .4666(4)        .7736(9)        4.3(3)
C11             .6740(7)        .4818(4)        .877(1)         4.3(3)
C12             .4675(7)        .3804(4)        .6160(9)        3.8(2)
C13             .2348(8)        .2728(5)        .291(1)         5.4(3)
C14             .3298(9)        .1838(5)        .296(1)         6.5(4)
C15             .293(1)         .1561(6)        .075(1)         10.2(5)
C16             .283(1)         .1040(6)        .393(1)         9.7(5)
H1              .4429           .4378           .8532           5.3
H2              .7183           .3122           .1176           6.5
H3              .9343           .2423           .6949           6.5
H4              .9136           .0848           .5937           8.5
H5              .7962           .0416           .2453           8
H6              .553            .1672           -0.1381         13
H7              .7328           .179            -0.1401         13
H8              .6692           .0813           -0.1012         13
H9              .948            .4135           .5674           5.5
H10             .7917           .4314           .3663           5.5
H11             .8952           .4943           .8251           5.1
H12             .1165           .2579           .2166           6.3
H13             .272            .3183           .2225           6.3
H14             .4508           .1977           .3693           7.6
H15             .1724           .1469           -0.0047         11.6
H16             .3326           .2071           .0149           11.6
H17             .3493           .1012           .0646           11.6
H18             .1628           .0899           .3164           11.6
H19             .3456           .0516           .3857           11.6
H20             .3051           .122            .5263           11.6
_cod_database_code 2005286