Approaches to selective fibroblast growth factor receptor 4 inhibition through targeting the ATP-pocket middle-hinge region
Fairhurst, Robin A.; Knoepfel, Thomas; Leblanc, Catherine; Buschmann, Nicole; Gaul, Christoph; Blank, Jutta; Galuba, Inga; Trappe, Jörg; Zou, Chao; Voshol, Johannes; Genick, Christine; Brunet-Lefeuvre, Peggy; Bitsch, Francis; Graus-Porta, Diana; Furet, Pascal; Med. Chem. Commun.  (2017) –; doi:10.1039/C7MD00213K

data_7120252
_publ_section_title
;
 Approaches to selective fibroblast growth factor receptor 4 inhibition
 through targeting the ATP-pocket middle-hinge region
;
_journal_name_full               'Med. Chem. Commun.'
_journal_paper_doi               10.1039/C7MD00213K
_journal_year                    2017
_chemical_formula_moiety         'C17 H10 F3 N3 O2, 0.25(C3H6O)'
_chemical_formula_sum            'C17.75 H11.5 F3 N3 O2.25'
_chemical_formula_weight         359.80
_chemical_name_systematic
; 
 2-formyl-N-(5-(trifluoromethyl)pyridin-2-yl)quinoline-8-carboxamide 
;
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-27 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                75.380(11)
_cell_angle_beta                 87.420(11)
_cell_angle_gamma                67.005(13)
_cell_formula_units_Z            8
_cell_length_a                   10.634(2)
_cell_length_b                   13.310(3)
_cell_length_c                   24.836(6)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.69
_cell_volume                     3125.5(12)
_computing_cell_refinement       'SAINT V7.36A (Bruker AXS, 2006)'
_computing_data_collection       'SMART V5.632 (Bruker AXS, 2005)'
_computing_data_reduction        'SAINT V7.36A (Bruker AXS, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'MicroStar rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50218
_diffrn_reflns_theta_full        68.29
_diffrn_reflns_theta_max         68.29
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.8181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_recrystallization_method ACT
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         11219
_refine_ls_number_restraints     473
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0945P)^2^+1.3073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                9325
_reflns_number_total             11219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7md00213k2.cif
_cod_data_source_block           RFA29a
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17.75 H11.50 F3 N3 O2.25'
_cod_database_code               7120252