7-Benzyl-3-(4-fluorophenyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
Chen, Hong; Hu, Hai-Jun; Yan, Kai; Dai, Qiu-Hong; Acta Crystallographica Section E 67 (2011) o2228–; doi:10.1107/S1600536811030625

data_2231781
_publ_section_title
;
 7-Benzyl-3-(4-fluorophenyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
;
_journal_coeditor_code           ZQ2114
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2228
_journal_paper_doi               10.1107/S1600536811030625
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H25 F N4 O S'
_chemical_formula_moiety         'C26 H25 F N4 O S'
_chemical_formula_sum            'C26 H25 F N4 O S'
_chemical_formula_weight         460.56
_chemical_melting_point          485
_chemical_name_systematic
;
7-Benzyl-3-(4-fluorophenyl)-2-(pyrrolidin-1-yl)-5,6,7,8-
tetrahydropyrido[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-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           SHELXL-97
_cell_angle_alpha                99.742(16)
_cell_angle_beta                 99.636(11)
_cell_angle_gamma                105.551(14)
_cell_formula_units_Z            2
_cell_length_a                   8.132(10)
_cell_length_b                   9.736(11)
_cell_length_c                   15.540(18)
_cell_measurement_reflns_used    2106
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.71
_cell_volume                     1139(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'CCD Profile fitting scans'
_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  0.1540
_diffrn_reflns_av_sigmaI/netI    0.1223
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12210
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0691P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                4018
_reflns_number_total             5233
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2114.cif
_cod_data_source_block           I
_cod_database_code               2231781
_cod_database_fobs_code          2231781