2-Amino-5,7-bis(4-fluorophenyl)-1',3'-dimethyl-7,8-dihydrospiro[pyrido[2,3-<i>d</i>]pyrimidine-6(5<i>H</i>),5'-pyrimidine]-2',4,4',6'(3<i>H</i>,1'<i>H</i>,3'<i>H</i>,5'<i>H</i>)-tetraone ethanol solvate
Zhu, Xiao-Tong; Zhang, Ge; Ma, Ning; Acta Crystallographica Section E 65 (2009) o1625–; doi:10.1107/S1600536809022946

data_2222357
_publ_section_title
;2-Amino-5,7-bis(4-fluorophenyl)-1',3'-dimethyl-7,8-dihydrospiro[pyrido[2,3-<i>d</i>]pyrimidine-6(5<i>H</i>),5'-pyrimidine]-2',4,4',6'(3<i>H</i>,1'<i>H</i>,3'<i>H</i>,5'<i>H</i>)-tetraone
 ethanol solvate
;
_journal_coeditor_code           HK2707
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1625
_journal_paper_doi               10.1107/S1600536809022946
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H20 F2 N6 O4, C2 H6 O'
_chemical_formula_moiety         'C24 H20 F2 N6 O4, C2 H6 O'
_chemical_formula_sum            'C26 H26 F2 N6 O5'
_chemical_formula_weight         540.53
_chemical_melting_point_gt       573
_chemical_name_systematic
;
2-Amino-5,7-bis(4-fluorophenyl)-1',3'-dimethyl-7,8-
dihydrospiro[pyrido[2,3-<i>d</i>]pyrimidine-6(5<i>H</i>),5'-pyrimidine]-
2',4,4',6'(3<i>H</i>,1'<i>H</i>,3'<i>H</i>,5'<i>H</i>)-tetraone ethanol
solvate
;
_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                64.634(2)
_cell_angle_beta                 81.467(3)
_cell_angle_gamma                69.027(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2189(15)
_cell_length_b                   12.5924(17)
_cell_length_c                   14.100(2)
_cell_measurement_reflns_used    1085
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.236
_cell_measurement_theta_min      2.505
_cell_volume                     1381.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7223
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                1979
_reflns_number_total             4773
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2707.cif
_cod_data_source_block           I
_cod_database_code               2222357
_cod_database_fobs_code          2222357