6-Cyclohexylmethyl-2-cyclohexylsulfanyl-5-isopropylpyrimidin-4(3<i>H</i>)-one
Zhang, Chun-Sheng; Li, Da-Xiong; Zhang, De-Hua; He, Yan-Ping; Li, Cong; Acta Crystallographica Section E 64 (2008) o1768–; doi:10.1107/S1600536808025592

data_2219458
_publ_section_title
6-Cyclohexylmethyl-2-cyclohexylsulfanyl-5-isopropylpyrimidin-4(3<i>H</i>)-one
_journal_coeditor_code           WN2273
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1768
_journal_paper_doi               10.1107/S1600536808025592
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H32 N2 O S'
_chemical_formula_moiety         'C20 H32 N2 O S'
_chemical_formula_sum            'C20 H32 N2 O S'
_chemical_formula_weight         348.54
_chemical_name_systematic
;
6-Cyclohexylmethyl-2-cyclohexylsulfanyl-5-isopropylpyrimidin-4(3<i>H</i>)-one
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                63.250(2)
_cell_angle_beta                 69.195(2)
_cell_angle_gamma                63.033(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9549(16)
_cell_length_b                   10.9542(17)
_cell_length_c                   12.1054(19)
_cell_measurement_reflns_used    4697
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.92
_cell_volume                     1031.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9017
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^+0.3399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                2103
_reflns_number_total             4697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2273.cif
_cod_data_source_block           I
_cod_database_code               2219458
_cod_database_fobs_code          2219458