Ethyl {4-[5-(3-methylphenyl)-3-methylsulfanyl-4-oxo-1-phenylpyrazolo[3,4-<i>d</i>]pyrimidin-6-yloxy]phenoxy}acetate
Liu, Hui; Wang, Hong-Qing; Liu, Zhao-Jie; Acta Crystallographica Section E 62 (2006) o5459–o5461; doi:10.1107/S1600536806046083

data_2211281
_publ_section_title
;Ethyl
 {4-[5-(3-methylphenyl)-3-methylsulfanyl-4-oxo-1-phenylpyrazolo[3,4-<i>d</i>]pyrimidin-6-yloxy]phenoxy}acetate
;
_journal_coeditor_code           BH2058
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5459
_journal_page_last               o5461
_journal_paper_doi               10.1107/S1600536806046083
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C29 H26 N4 O5 S'
_chemical_formula_moiety         'C29 H26 N4 O5 S'
_chemical_formula_sum            'C29 H26 N4 O5 S'
_chemical_formula_weight         542.60
_chemical_name_systematic
;
Ethyl {4-[5-(3-methylphenyl)-3-methylsulfanyl-4-oxo-1-
phenylpyrazolo[3,4-d]pyrimidin-6-yloxy]phenoxy}acetate
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1908(16)
_cell_length_b                   14.1908(16)
_cell_length_c                   13.760(3)
_cell_measurement_reflns_used    6550
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.51
_cell_volume                     2771.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 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
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27946
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -0.306
_refine_ls_abs_structure_details 'Flack (1983), 2572 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.11(13)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0628
_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^)+(0.12P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
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_reflns_number_gt                3258
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2058.cif
_cod_data_source_block           I
_cod_original_cell_volume        2771.0(8)
_cod_database_code               2211281
_cod_database_fobs_code          2211281