5-(4-Fluorophenyl)-1,3,7,9-tetramethylpyrido[2,3-<i>d</i>:6,5-<i>d</i>]dipyrimidine-2,4,6,8(1<i>H</i>,3<i>H</i>,7<i>H</i>,9<i>H</i>)-tetrone
Ghorbani, Hosein; Bazgir, Ayoob; Acta Crystallographica Section E 63 (2007) o2790–o2790; doi:10.1107/S1600536807020454

data_2213822
_publ_section_title
5-(4-Fluorophenyl)-1,3,7,9-tetramethylpyrido[2,3-<i>d</i>:6,5-<i>d</i>]dipyrimidine-2,4,6,8(1<i>H</i>,3<i>H</i>,7<i>H</i>,9<i>H</i>)-tetrone
_journal_coeditor_code           HK2233
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2790
_journal_page_last               o2790
_journal_paper_doi               10.1107/S1600536807020454
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H16 F N5 O4'
_chemical_formula_moiety         'C19 H16 F N5 O4'
_chemical_formula_sum            'C19 H16 F N5 O4'
_chemical_formula_weight         397.37
_chemical_name_systematic
;
5-Fluorophenyl-1,3,7,9-tetramethylpyrido[2,3-d:6,5-d]dipyrimidine-
2,4,6,8(1H,3H,7H,9H)-tetrone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.04(2)
_cell_angle_beta                 76.82(2)
_cell_angle_gamma                70.93(2)
_cell_formula_units_Z            4
_cell_length_a                   9.074(2)
_cell_length_b                   10.930(3)
_cell_length_c                   20.091(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.01
_cell_volume                     1796.8(8)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15435
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
shape of crystal determined optically
(X-RED32 and X-SHAPE; Stoe & Cie, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_gt           0.098
_refine_ls_shift/su_max          0.096
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.6536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                5359
_reflns_number_total             8540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2233.cif
_cod_data_source_block           I
_cod_database_code               2213822
_cod_database_fobs_code          2213822