Methyl 2,6-diphenyl-1-<i>p</i>-tolyl-4-(<i>p</i>-tolylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate
Venugopala, K. N.; Nayak, Susanta K.; Odhav, Bharti; Acta Crystallographica Section E 68 (2012) o2392–o2393; doi:10.1107/S1600536812030309

data_2236045
_publ_section_title
;
 Methyl
 2,6-diphenyl-1-<i>p</i>-tolyl-4-(<i>p</i>-tolylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate
;
_journal_coeditor_code           ZL2490
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2392
_journal_page_last               o2393
_journal_paper_doi               10.1107/S1600536812030309
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C33 H32 N2 O2'
_chemical_formula_moiety         'C33 H32 N2 O2'
_chemical_formula_sum            'C33 H32 N2 O2'
_chemical_formula_weight         488.61
_chemical_melting_point          495(2)
_chemical_name_systematic
;
Methyl 2,6-diphenyl-1-<i>p</i>-tolyl-4-(<i>p</i>-tolylamino)-1,2,5,6-
tetrahydropyridine-3-carboxylate
;
_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                90.00
_cell_angle_beta                 90.381(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3701(11)
_cell_length_b                   6.1744(5)
_cell_length_c                   31.797(2)
_cell_measurement_reflns_used    16734
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.5
_cell_volume                     2624.9(3)
_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, 1997) and Mercury
(Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
'PLATON (Spek, 2009) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '0.5\% \f scans 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            16243
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0564P)^2^+0.0770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                3513
_reflns_number_total             5175
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2490.cif
_cod_data_source_block           I
_cod_original_cell_volume        2624.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236045
_cod_database_fobs_code          2236045