2-(3,5-Difluorophenoxy)-5-methyl-3-phenyl-8,9,10,11-tetrahydro-4<i>H</i>-benzo[4',5']thieno[3',2':5,6]pyrido[4,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
Ren, Qing-Yun; He, Hong-Wu; Meng, Xiang-Gao; Acta Crystallographica Section E 62 (2006) o5029–o5031; doi:10.1107/S1600536806041523

data_2210925
_publ_section_title
2-(3,5-Difluorophenoxy)-5-methyl-3-phenyl-8,9,10,11-tetrahydro-4<i>H</i>-benzo[4',5']thieno[3',2':5,6]pyrido[4,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
_journal_coeditor_code           CI2179
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5029
_journal_page_last               o5031
_journal_paper_doi               10.1107/S1600536806041523
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C26 H19 F2 N3 O2 S'
_chemical_formula_moiety         'C26 H19 F2 N3 O2 S'
_chemical_formula_sum            'C26 H19 F2 N3 O2 S'
_chemical_formula_weight         475.50
_chemical_name_systematic
;
2-(3,5-Difluorophenoxy)-5-methyl-3-phenyl-8,9,10,11-tetrahydro-
4H-benzo[4',5']thieno[3',2':5,6]pyrido[4,3-d]pyrimidin-
4(3H)-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
_cell_angle_alpha                82.536(2)
_cell_angle_beta                 80.807(2)
_cell_angle_gamma                88.738(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8431(12)
_cell_length_b                   13.2490(14)
_cell_length_c                   15.0574(16)
_cell_measurement_reflns_used    3446
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.11
_cell_measurement_theta_min      2.20
_cell_volume                     2312.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21943
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9945
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0832P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                4588
_reflns_number_total             9945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2179.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2210925
_cod_database_fobs_code          2210925