3-Phenyl-2-(pyrrolidin-1-yl)-6,7-dihydro-5<i>H</i>-cyclopenta[<i>b</i>]thieno[5,4-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
Yang-Gen Hu; Yu-Lu Chen; Ting Xie; Ming-Guo Liu; Acta Crystallographica Section E 63 (2007) o3474–o3475; doi:10.1107/S160053680703365X

data_2214765
_publ_section_title
3-Phenyl-2-(pyrrolidin-1-yl)-6,7-dihydro-5<i>H</i>-cyclopenta[<i>b</i>]thieno[5,4-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
_journal_coeditor_code           IS2190
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3474
_journal_page_last               o3475
_journal_paper_doi               10.1107/S160053680703365X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H19 N3 O S'
_chemical_formula_moiety         'C19 H19 N3 O S'
_chemical_formula_sum            'C19 H19 N3 O S'
_chemical_formula_weight         337.43
_chemical_name_systematic
;
3-Phenyl-2-(pyrrolidin-1-yl)-6,7-dihydro-
5H-cyclopenta[b]thieno[5,4-d]pyrimidin-4(3H)-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.503(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.094(3)
_cell_length_b                   8.5709(10)
_cell_length_c                   17.271(2)
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.37
_cell_volume                     3408.0(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12733
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0535
_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^)+2.2147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                2613
_reflns_number_total             3323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2190.cif
_cod_data_source_block           I
_cod_original_cell_volume        3408.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214765
_cod_database_fobs_code          2214765