Synthesis of dihydroisoindolo[2,1-a]quinolin-11-ones, their in silico ADMET properties and in vitro antitumor activities
Merchán-Arenas, Diego R.; Sojo, Felipe; Arvelo, Francisco; Kouznetsov, Vladimir V.; RSC Advances 10 (2020) 42287–42296; doi:10.1039/D0RA04555A

data_7241634
_publ_section_title
;
 Synthesis of dihydroisoindolo[2,1-a]quinolin-11-ones, their in silico
 ADMET properties and in vitro antitumor activities
;
_journal_issue                   69
_journal_name_full               'RSC Advances'
_journal_page_first              42287
_journal_page_last               42296
_journal_paper_doi               10.1039/D0RA04555A
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'C19 H17 N O'
_chemical_formula_sum            'C19 H17 N O'
_chemical_formula_weight         275.33
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc26gq4k
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.263(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8738(2)
_cell_length_b                   9.4468(4)
_cell_length_c                   13.2892(5)
_cell_measurement_reflns_used    1293
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.31
_cell_measurement_theta_min      5.74
_cell_volume                     737.39(5)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3740
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Monoclinic
_exptl_crystal_F_000             292
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1730
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0576P)^2^+0.0263P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                1470
_reflns_number_total             1730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0ra04555a2.cif
_cod_data_source_block           20154001_2
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7241634
_shelx_res_checksum              62393