Synthesis, analysis of mol-ecular and crystal structures, estimation of inter-molecular inter-actions and biological properties of 1-benzyl-6-fluoro-3-[5-(4-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]-7-(piperidin-1-yl)quinolin-4-one.
Vaksler, Yevhenii; Hryhoriv, Halyna V.; Ivanov, Vladimir V.; Kovalenko, Sergiy M.; Georgiyants, Victoriya A.; Langer, Thierry; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 192–200; doi:10.1107/S2056989023001305

data_2312064
_publ_section_title
;
 Synthesis, analysis of mol-ecular and crystal structures, estimation of
 inter-molecular inter-actions and biological properties of
 1-benzyl-6-fluoro-3-[5-(4-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]-7-(piperidin-1-yl)quinolin-4-one.
;
_journal_coeditor_code           DX2050
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              192
_journal_page_last               200
_journal_paper_doi               10.1107/S2056989023001305
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C30 H33 F N4 O2, C3 H8 O'
_chemical_formula_moiety         'C30 H33 F N4 O2, C3 H8 O'
_chemical_formula_sum            'C33 H41 F N4 O3'
_chemical_formula_weight         560.70
_chemical_melting_point          476.15
_chemical_name_common
5-[1-Benzyl-6-fluoro-7-(piperidin-1-yl)-quinolin-4(1<i>H</i>)-on-3-yl]-3-(4-methylcyclohex-1-yl)-1,2,4-oxadiazole
_chemical_name_systematic        7-(piperidin-1-yl)quinolin-4-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                68.650(8)
_cell_angle_beta                 89.473(6)
_cell_angle_gamma                78.976(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9499(6)
_cell_length_b                   11.2976(9)
_cell_length_c                   14.9913(12)
_cell_measurement_reflns_used    2589
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.2150
_cell_measurement_theta_min      3.9460
_cell_volume                     1537.2(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)'
;
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3779
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14562
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.421
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0881P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                2707
_reflns_number_total             5407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2050sup1.cif
_cod_data_source_block           I
_cod_database_code               2312064
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              69348
_shelx_res_checksum              89297
_cod_database_fobs_code 2312064