Crystal structure, Hirshfeld surface, DFT, mol-ecular docking of 1-[(6-<i>tert</i>-butyl-2-oxo-2<i>H</i>-chromen-4-yl)meth-yl]-4,4-di-methyl-piperidine-2,6-dione and cytotoxic effects on breast cancer (MDA-MB 231), human alveolar basal epithelial (A549) cell lines.
Sunitha Kumari, M.; Harish Kumar, M.; Deevith, D. V.; Devarajegowda, H. C.; Palakshamurthy, B. S.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 257–263; doi:10.1107/S2056989025001550

data_2023416
_publ_section_title
;
 Crystal structure, Hirshfeld surface, DFT, mol-ecular docking of
 1-[(6-<i>tert</i>-butyl-2-oxo-2<i>H</i>-chromen-4-yl)meth-yl]-4,4-di-methyl-piperidine-2,6-dione
 and cytotoxic effects on breast cancer (MDA-MB 231), human alveolar basal
 epithelial (A549) cell lines.
;
_journal_coeditor_code           NX2021
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              257
_journal_page_last               263
_journal_paper_doi               10.1107/S2056989025001550
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C21 H25 N O4'
_chemical_formula_moiety         'C21 H25 N O4'
_chemical_formula_sum            'C21 H25 N O4'
_chemical_formula_weight         355.42
_chemical_melting_point          546
_chemical_name_systematic
1-[(6-<i>tert</i>-Butyl-2-oxo-2<i>H</i>-chromen-4-yl)methyl]-4,4-dimethylpiperidine-2,6-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 113.189(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9534(7)
_cell_length_b                   15.8109(7)
_cell_length_c                   14.6429(6)
_cell_measurement_reflns_used    2922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.6
_cell_volume                     3820.7(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2014) and SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.97
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \W scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22459
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.635
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0469P)^2^+4.1402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                2922
_reflns_number_total             3365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx2021.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023416.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023416
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              6239
_shelx_res_checksum              17302