Acid-base and coordination properties of 2-phenyl-3-hydroxy-4-quinolones in aqueous media
Jiménez-Sánchez, Arturo; Yatsimirsky, Anatoly K.; RSC Adv.  (2015) –; doi:10.1039/C5RA10217K

data_7221551
_publ_section_title
;
 Acid-base and coordination properties of 2-phenyl-3-hydroxy-4-quinolones
 in aqueous media
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA10217K
_journal_year                    2015
_chemical_formula_sum            'C16 H13 N O2'
_chemical_formula_weight         251.27
_chemical_name_common            3-HQ
_chemical_name_systematic        3-Hydroxyquinolones
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1j1drq
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-05-16 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                115.448(19)
_cell_angle_beta                 114.236(18)
_cell_angle_gamma                96.055(13)
_cell_formula_units_Z            2
_cell_length_a                   9.0099(12)
_cell_length_b                   9.0949(15)
_cell_length_c                   9.526(2)
_cell_measurement_temperature    293(2)
_cell_volume                     603.9(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10199
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.789
_diffrn_reflns_theta_min         3.365
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       Prism
_exptl_crystal_F_000             264
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.1218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2353
_reflns_number_total             3015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra10217k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        603.9(2)
_cod_database_code               7221551
_shelxl_version_number           2014/6
_shelx_res_checksum              62561