1-[4-(4-Fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone
Anuradha, N.; Thiruvalluvar, A.; Chitra, S.; Devanathan, D.; Butcher, R. J.; Acta Crystallographica Section E 68 (2012) o2625–; doi:10.1107/S1600536812033727

data_2236710
_publ_section_title
;
 1-[4-(4-Fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone
;
_journal_coeditor_code           WN2486
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2625
_journal_paper_doi               10.1107/S1600536812033727
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H13 F N2 O S'
_chemical_formula_moiety         'C13 H13 F N2 O S'
_chemical_formula_structural     'C13 H13 F N2 O S'
_chemical_formula_sum            'C13 H13 F N2 O S'
_chemical_formula_weight         264.32
_chemical_melting_point          509
_chemical_name_common            Dihydropyrimidin-2(1H)-thione
_chemical_name_systematic
;
1-[4-(4-Fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-
5-yl]ethanone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.529(15)
_cell_angle_beta                 91.933(14)
_cell_angle_gamma                106.971(14)
_cell_formula_units_Z            2
_cell_length_a                   7.1775(11)
_cell_length_b                   8.1099(13)
_cell_length_c                   12.490(2)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.8773
_cell_measurement_theta_min      3.6588
_cell_volume                     672.0(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF2008 (Beurskens <i>et al.</i>, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3949
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.07
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.5876
_exptl_crystal_size_mid          0.3605
_exptl_crystal_size_min          0.0560
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+1.2879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                2109
_reflns_number_total             2629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2486.cif
_cod_data_source_block           I
_cod_database_code               2236710
_cod_database_fobs_code          2236710