2-(Dibutylamino)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-7-methyl-6,8-diphenylpyridine[3',4':2,3]thieno[5,4-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
Guo-ping Zeng; Qing Li; Yang-gen Hu; Acta Crystallographica Section E 64 (2008) o535–o535; doi:10.1107/S1600536808002845

data_2217429
_publ_section_title
2-(Dibutylamino)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-7-methyl-6,8-diphenylpyridine[3',4':2,3]thieno[5,4-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
_journal_coeditor_code           BT2671
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o535
_journal_page_last               o535
_journal_paper_doi               10.1107/S1600536808002845
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C36 H39 F N4 O S'
_chemical_formula_moiety         'C36 H39 F N4 O S'
_chemical_formula_sum            'C36 H39 F N4 O S'
_chemical_formula_weight         594.77
_chemical_name_systematic
;
2-(Dibutylamino)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-7-methyl-6,8-
diphenylpyridine[3',4':2,3]thieno[5,4-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.342(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.723(4)
_cell_length_b                   9.836(3)
_cell_length_c                   24.5496(15)
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.13
_cell_measurement_theta_min      2.24
_cell_volume                     3249.0(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 4K 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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32225
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6359
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0753
_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^)+(0.0743P)^2^+1.2986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                4457
_reflns_number_total             6359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2671.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217429
_cod_database_fobs_code          2217429