Diversity oriented synthesis of 6-Nitro- and 6-Aminoquinolones and their activity as alkaline phosphatase inhibitors
Milyutina, Maria; Ivanov, Anton; Ejaz, Syeda; Iqbal, Jamshed; Villinger, Alexander; Iaroshenko, Victor O.; Langer, Peter; RSC Adv.  (2015) –; doi:10.1039/C5RA10948E

data_7221030
_publ_section_title
;
 Diversity oriented synthesis of 6-Nitro- and 6-Aminoquinolones and their
 activity as alkaline phosphatase inhibitors
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA10948E
_journal_year                    2015
_chemical_formula_moiety         '0.97(C40 H37 N O2), 0.03(C32 H28 N O2 Br)'
_chemical_formula_sum            'C39.74 H36.71 Br0.03 N O2'
_chemical_formula_weight         562.69
_chemical_name_systematic
;
3,6-bis(4-ethylphenyl)-1-(4-methoxybenzyl)-2-(4-tolyl)quinolin-4(1<i>H</i>)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
;
2015-05-29 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                109.863(2)
_cell_angle_beta                 101.516(2)
_cell_angle_gamma                105.361(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5670(5)
_cell_length_b                   12.7739(5)
_cell_length_c                   12.9152(5)
_cell_measurement_reflns_used    5785
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.209
_cell_measurement_theta_min      5.865
_cell_volume                     1498.23(12)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39715
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         8694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0522P)^2^+0.4346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                5050
_reflns_number_total             8694
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra10948e2.cif
_cod_data_source_block           is_mm183
_cod_original_cell_volume        1498.23(11)
_cod_database_code               7221030