2-Ethoxy-3-(4-fluorophenyl)-4-oxo-5-phenyl-3,4-dihydro-5<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carbonitrile
Ping He; Xin-Min Peng; Gui-Hua Li; Acta Crystallographica Section E 63 (2007) o4884–o4884; doi:10.1107/S1600536807060187

data_2216210
_publ_section_title
2-Ethoxy-3-(4-fluorophenyl)-4-oxo-5-phenyl-3,4-dihydro-5<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carbonitrile
_journal_coeditor_code           AT2469
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4884
_journal_page_last               o4884
_journal_paper_doi               10.1107/S1600536807060187
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H15 F N4 O2'
_chemical_formula_moiety         'C21 H15 F N4 O2'
_chemical_formula_sum            'C21 H15 F N4 O2'
_chemical_formula_weight         374.37
_chemical_melting_point          543.0
_chemical_name_systematic
;
2-Ethoxy-3-(4-fluorophenyl)-4-oxo-5-phenyl-3,4-dihydro-5H-
pyrrolo[3,2-d]pyrimidine-7-carbonitrile
;
_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                 93.8900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7513(5)
_cell_length_b                   13.2684(7)
_cell_length_c                   13.2210(7)
_cell_measurement_reflns_used    2131
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.18
_cell_volume                     1881.66(17)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20895
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                2039
_reflns_number_total             4099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2469.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216210
_cod_database_fobs_code          2216210