2-Butylamino-3-(4-fluorophenyl)-6,8-diphenyl-3,5,6,8-tetrahydro-4<i>H</i>-thiopyrano[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4-one
Wen-jing Li; Rong Li; Wen-Qin Wang; Ying Zhong; Acta Crystallographica Section E 63 (2007) o4869–o4869; doi:10.1107/S1600536807060850

data_2216643
_publ_section_title
2-Butylamino-3-(4-fluorophenyl)-6,8-diphenyl-3,5,6,8-tetrahydro-4<i>H</i>-thiopyrano[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4-one
_journal_coeditor_code           LH2571
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4869
_journal_page_last               o4869
_journal_paper_doi               10.1107/S1600536807060850
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C31 H28 F N3 O S2'
_chemical_formula_moiety         'C31 H28 F N3 O S2'
_chemical_formula_sum            'C31 H28 F N3 O S2'
_chemical_formula_weight         541.68
_chemical_name_systematic
;
2-Butylamino-3-(4-fluorophenyl)-6,8-diphenyl-3,5,6,8-tetrahydro-
4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-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                 107.916(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9430(10)
_cell_length_b                   19.2323(15)
_cell_length_c                   11.9433(19)
_cell_measurement_reflns_used    7165
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.29
_cell_volume                     2828.8(5)
_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, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0631
_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^)+(0.1581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2177
_reflns_number_gt                3496
_reflns_number_total             4926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2571.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216643
_cod_database_fobs_code          2216643