1,<i>t</i>-3-Dimethyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidin-<i>c</i>-4-yl acetate
S. Balamurugan; A. Thiruvalluvar; R. J. Butcher; A. Manimekalai; J. Jayabharathi; Acta Crystallographica Section E 63 (2007) o4826–o4826; doi:10.1107/S1600536807058849

data_2216495
_publ_section_title
;
 1,<i>t</i>-3-Dimethyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidin-<i>c</i>-4-yl
 acetate
;
_journal_coeditor_code           HB2640
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4826
_journal_page_last               o4826
_journal_paper_doi               10.1107/S1600536807058849
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H25 N O2'
_chemical_formula_moiety         'C21 H25 N O2'
_chemical_formula_structural     'C21 H25 N O2'
_chemical_formula_sum            'C21 H25 N O2'
_chemical_formula_weight         323.42
_chemical_melting_point          417.5
_chemical_name_common            'piperidine derivative'
_chemical_name_systematic
;
1,t-3-Dimethyl-r-2,c-6-diphenylpiperidin-c-4-yl acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.584(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4091(5)
_cell_length_b                   12.8347(4)
_cell_length_c                   10.1715(4)
_cell_measurement_reflns_used    4918
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.399
_cell_measurement_theta_min      4.7063
_cell_volume                     1854.83(12)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0553
_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       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.44
_diffrn_reflns_theta_min         4.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1131P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2441
_reflns_number_gt                2679
_reflns_number_total             6096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2640.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216495
_cod_database_fobs_code          2216495