Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[<i>r</i>-2,<i>c</i>-6-diphenyl-<i>t</i>-3-(propan-2-yl)piperidin-1-yl]ethan-1-one
Periyannan, P.; Beemarao, M.; Karthik, K.; Ponnuswamy, S.; Ravichandran, K.; Acta Crystallographica Section E 76 (2020) 377–381; doi:10.1107/S2056989020002042

data_2243291
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT studies of
 1-[<i>r</i>-2,<i>c</i>-6-diphenyl-<i>t</i>-3-(propan-2-yl)piperidin-1-yl]ethan-1-one
;
_journal_coeditor_code           DX2023
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              377
_journal_page_last               381
_journal_paper_doi               10.1107/S2056989020002042
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C22 H27 N O'
_chemical_formula_sum            'C22 H27 N O'
_chemical_formula_weight         321.44
_chemical_name_systematic
;
<i>N</i>-acetyl-3-isopropyl-2,6-diphenylpiperidine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.6570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3077(5)
_cell_length_b                   10.3009(4)
_cell_length_c                   13.9338(5)
_cell_measurement_reflns_used    3546
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.146
_cell_measurement_theta_min      1.891
_cell_volume                     1847.91(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43393
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.146
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            'White Crystalline'
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       Block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.223
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+0.2822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                3546
_reflns_number_total             5246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2023sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243291
_cod_database_fobs_code          2243291
_shelx_hkl_checksum              22161
_shelx_res_checksum              2064