6-(4-Fluorophenethyl)-7-imino-3-phenyl-2,3,6,7-tetrahydro-1,3-thiazolo[4,5-<i>d</i>]pyrimidine-2-thione
Liang, Ying; He, Hong-Wu; Yang, Zi-Wen; Acta Crystallographica Section E 65 (2009) o3098–; doi:10.1107/S1600536809047576

data_2224335
_publ_section_title
6-(4-Fluorophenethyl)-7-imino-3-phenyl-2,3,6,7-tetrahydro-1,3-thiazolo[4,5-<i>d</i>]pyrimidine-2-thione
_journal_coeditor_code           JH2113
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3098
_journal_paper_doi               10.1107/S1600536809047576
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H15 F N4 S2'
_chemical_formula_moiety         'C19 H15 F N4 S2'
_chemical_formula_sum            'C19 H15 F N4 S2'
_chemical_formula_weight         382.47
_chemical_name_systematic
;
6-(4-Fluorophenethyl)-7-imino-3-phenyl-2,3,6,7-tetrahydro-\
1,3-thiazolo[4,5-<i>d</i>]pyrimidine-2-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.531(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6449(13)
_cell_length_b                   12.3780(19)
_cell_length_c                   16.546(3)
_cell_measurement_reflns_used    5242
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.46
_cell_volume                     1769.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13207
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.9385
_exptl_absorpt_correction_T_min  0.9098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          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^)+(0.0630P)^2^+0.3948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                3442
_reflns_number_total             4047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2113.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224335
_cod_database_fobs_code          2224335