Crystal structure of (<i>E</i>)-4-(acetoxyimino)-<i>N</i>-allyl-3-isopropyl-2,6-diphenylpiperidine-1-carbothioamide
Mohandas, T.; Krishnan, K. Gokula; Balamurugan, S.; Harrison, William T. A.; Thanikachalam, V.; Sakthivel, P.; Acta Crystallographica Section E 71 (2015) o542–o543; doi:10.1107/S2056989015012499

data_2240899
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-4-(acetoxyimino)-<i>N</i>-allyl-3-isopropyl-2,6-diphenylpiperidine-1-carbothioamide
;
_journal_coeditor_code           SU5159
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o542
_journal_page_last               o543
_journal_paper_doi               10.1107/S2056989015012499
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C26 H32 N3 O2 S'
_chemical_formula_moiety         'C26 H32 N3 O2 S'
_chemical_formula_sum            'C26 H32 N3 O2 S'
_chemical_formula_weight         450.61
_chemical_name_systematic
(<i>E</i>)-4-(Acetoxyimino)-<i>N</i>-allyl-3-isopropyl-2,6-diphenylpiperidine-1-carbothioamide
_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                82.161(2)
_cell_angle_beta                 72.463(2)
_cell_angle_gamma                80.094(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0434(6)
_cell_length_b                   14.0479(7)
_cell_length_c                   15.2740(7)
_cell_measurement_reflns_used    6065
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.5
_cell_volume                     2417.4(2)
_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) and Mercury (Macrae <i>et al.</i>,
2008)
;
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w & \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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74637
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         11303
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0677P)^2^+0.7862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                6065
_reflns_number_total             11303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5159sup1.cif
_cod_data_source_block           I
_cod_database_code               2240899
_cod_database_fobs_code 2240899