Discovery of fluoroquinolone derivatives as potent, selective inhibitors of PI3Kγ
Sha, Shao; Han, Hong-Wei; Gao, Fei; Liu, Tian-Bao; Li, Zhen; Xu, Chi; Zhong, Wei-Qing; Zhu, Hai-Liang; Med. Chem. Commun. 6 (2015) 2029–; doi:10.1039/C5MD00364D

data_7117864
_publ_section_title
;
 Discovery of fluoroquinolone derivatives as potent, selective inhibitors
 of PI3K\g
;
_journal_issue                   11
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              2029
_journal_paper_doi               10.1039/C5MD00364D
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C23 H23 F N4 O5'
_chemical_formula_weight         454.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_audit_update_record
;
2015-06-28 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.249(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8954(6)
_cell_length_b                   24.3573(18)
_cell_length_c                   12.7445(9)
_cell_measurement_temperature    273(2)
_cell_volume                     2444.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22991
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.194
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1271
_refine_diff_density_max         2.908
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.679
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.679
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.1481
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4093
_refine_ls_wR_factor_ref         0.4323
_reflns_number_gt                2761
_reflns_number_total             4350
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
          Adding full bibliography for 7117864.cif.

2018-01-27
Z value and formula changed from absurd orginal values
                 miguel
;
_cod_original_formula_sum            'C H F N O'
_cod_original_formula_weight         62.03
_cod_original_formula_units_Z            41
_cod_data_source_file            c5md00364d2.cif
_cod_data_source_block           mo_sj_95_0m
_cod_database_code               7117864
_audit_block_doi                 10.5517/cc13m8ll