1-[4-(4-Isopropylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone
Anuradha, N.; Thiruvalluvar, A.; Chitra, S.; Devanathan, D.; Falola, Oluwaseun O.; Butcher, R.J.; Acta Crystallographica Section E 68 (2012) o2641–; doi:10.1107/S1600536812034046

data_2236711
_publ_section_title
;
 1-[4-(4-Isopropylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone
;
_journal_coeditor_code           WN2487
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2641
_journal_paper_doi               10.1107/S1600536812034046
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H20 N2 O S'
_chemical_formula_moiety         'C16 H20 N2 O S'
_chemical_formula_structural     'C16 H20 N2 O S'
_chemical_formula_sum            'C16 H20 N2 O S'
_chemical_formula_weight         288.41
_chemical_melting_point          486
_chemical_name_common            Dihydropyrimidin-2(1H)-thione
_chemical_name_systematic
;
1-[4-(4-Isopropylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-
tetrahydropyrimidin-5-yl]ethanone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.370(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.8413(5)
_cell_length_b                   9.5657(2)
_cell_length_c                   12.0764(2)
_cell_measurement_reflns_used    3841
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.4558
_cell_measurement_theta_min      3.2904
_cell_volume                     3100.62(10)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5607
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.62
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0684P)^2^+1.9078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2776
_reflns_number_total             3042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2487.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236711
_cod_database_fobs_code          2236711