Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile
Naghiyev, Farid N.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022004777

data_2244092
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile
;
_journal_coeditor_code           WM5643
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022004777
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C32 H28 N2 O4'
_chemical_formula_moiety         'C32 H28 N2 O4'
_chemical_formula_sum            'C32 H28 N2 O4'
_chemical_formula_weight         504.56
_chemical_name_systematic
3-Benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.901(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9798(3)
_cell_length_b                   11.8411(2)
_cell_length_c                   15.7406(3)
_cell_measurement_reflns_used    52541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.44
_cell_measurement_theta_min      3.14
_cell_volume                     2604.21(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy Dualflex HyPix'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.293
_diffrn_reflns_theta_min         4.674
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0869P)^2^+2.2708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                5497
_reflns_number_total             5618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5643sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244092
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              69591
_shelx_res_checksum              16839
_shelxl_version_number           .2013
_cod_database_fobs_code 2244092