Crystal structure of 1-cyclopropanecarbonyl-3-methyl-2,6-di-<i>p</i>-tolylpiperidin-4-one
Kamaraj, A.; Ranjith, S.; Rajkumar, R.; Mohanraj, G.; Krishnasamy, K.; Acta Crystallographica Section E 70 (2014) o1056–o1057; doi:10.1107/S1600536814018546

data_2239948
_publ_section_title
;
 Crystal structure of
 1-cyclopropanecarbonyl-3-methyl-2,6-di-<i>p</i>-tolylpiperidin-4-one
;
_journal_coeditor_code           SU2765
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1056
_journal_page_last               o1057
_journal_paper_doi               10.1107/S1600536814018546
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H27 N O2'
_chemical_formula_moiety         'C24 H27 N O2'
_chemical_formula_sum            'C24 H27 N O2'
_chemical_formula_weight         361.47
_chemical_name_systematic
;
1-Cyclopropanecarbonyl-3-methyl-2,6-di-<i>p</i>-tolylpiperidin-4-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.265(15)
_cell_angle_beta                 86.064(17)
_cell_angle_gamma                89.877(18)
_cell_formula_units_Z            4
_cell_length_a                   10.494(3)
_cell_length_b                   11.464(2)
_cell_length_c                   17.425(3)
_cell_measurement_reflns_used    7267
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.7
_cell_volume                     2061.1(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'white crystalline'
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                4028
_reflns_number_total             7267
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            su2765sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2061.1(7)
_cod_database_code               2239948
_cod_database_fobs_code          2239948