6-(3-Methylbenzyl)-2-(2-methylpropyl)thio-4(3<i>H</i>)-pyrimidinone (DABO 622)
Ettorre, A.; Mai, A.; Artico, M.; Massa, S.; De Montis, A.; La Colla, P.; Acta Crystallographica Section C 52 (1996) 2115–2117; doi:10.1107/S0108270196006117

data_2005286
_publ_section_title
;
 6-(3-Methylbenzyl)-2-(2-methylpropyl)thio-4(3<i>H</i>)-pyrimidinone
 (DABO 622)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2115
_journal_page_last               2117
_journal_paper_doi               10.1107/S0108270196006117
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H20 N2 O1 S1'
_chemical_formula_sum            'C16 H20 N2 O S'
_chemical_formula_weight         288.41
_chemical_name_systematic
;
3,4-dihydro-6-(3'-methylbenzyl)-2-(2-methylpropyl)thio-4-oxopyrimidine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography (1974, Vol. IV, Tables
2.2A, 2.2C, 2.3.1)
;
_cell_angle_alpha                91.63(2)
_cell_angle_beta                 114.41(9)
_cell_angle_gamma                91.42(2)
_cell_formula_units_Z            2
_cell_length_a                   8.566(2)
_cell_length_b                   14.191(4)
_cell_length_c                   7.246(2)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      47.4
_cell_measurement_theta_min      31.4
_cell_volume                     801.1(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       'profile data from \w-2\q'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source
'Rigaku AFC5R diffractometer on a 12KW rotating anode generator'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2725
_diffrn_reflns_theta_max         62.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type
'empirical with \y scan at \c = 90\% (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    none
_exptl_crystal_description       Prism
_exptl_crystal_F_000             308.0
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.90
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1198
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/[\s^2^(F~o~)]'
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          1290
_reflns_number_total             2531
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            na1234.cif
_cod_data_source_block           ettor
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        801.1(4)
_cod_original_formula_sum        'C16 H20 N2 O1 S1'
_cod_database_code               2005286