1-[1-(2-Hydroxyethyl)-6-methyl-2-phenyl-4-thioxo-1,4-dihydropyrimidin-5-yl]-1-ethanone
Sabino, José R.; Lariucci, Carlito; Bastos, Rodrigo M.; Cunha, Silvio; Acta Crystallographica Section E 63 (2007) o2850–o2850; doi:10.1107/S1600536807019940

data_2213718
_publ_section_title
1-[1-(2-Hydroxyethyl)-6-methyl-2-phenyl-4-thioxo-1,4-dihydropyrimidin-5-yl]-1-ethanone
_journal_coeditor_code           CF2101
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2850
_journal_page_last               o2850
_journal_paper_doi               10.1107/S1600536807019940
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H16 N2 O2 S'
_chemical_formula_moiety         'C15 H16 N2 O2 S'
_chemical_formula_sum            'C15 H16 N2 O2 S'
_chemical_formula_weight         288.37
_chemical_name_common            4-thioxopyrimidine
_chemical_name_systematic
;
1-[1-(2-Hydroxyethyl)-6-methyl-2-phenyl-4-thioxo-1,4-dihydropyrimidin-5-yl]-
1-ethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.944(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3833(14)
_cell_length_b                   10.4303(17)
_cell_length_c                   12.8157(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      43.37
_cell_measurement_theta_min      18.42
_cell_volume                     1455.6(3)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf--Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2832
_diffrn_reflns_theta_full        67.15
_diffrn_reflns_theta_max         67.15
_diffrn_reflns_theta_min         4.06
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.417
_refine_ls_extinction_coef       0.049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1484P)^2^+0.5327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2122
_reflns_number_gt                2293
_reflns_number_total             2465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213718
_cod_database_fobs_code          2213718