Ethyl 2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate
Anthal, Sumati; Brahmachari, Goutam; Das, Suvankar; Kant, Rajni; Gupta, Vivek K.; Acta Crystallographica Section E 69 (2013) o454–o455; doi:10.1107/S1600536813005126

data_2237476
_publ_section_title
;
 Ethyl
 2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate
;
_journal_coeditor_code           GK2555
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o454
_journal_page_last               o455
_journal_paper_doi               10.1107/S1600536813005126
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C34 H32 Cl2 N2 O2'
_chemical_formula_moiety         'C34 H32 Cl2 N2 O2'
_chemical_formula_sum            'C34 H32 Cl2 N2 O2'
_chemical_formula_weight         571.52
_chemical_name_systematic
'Ethyl 2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate'
_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                113.405(6)
_cell_angle_beta                 102.233(5)
_cell_angle_gamma                101.194(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0851(6)
_cell_length_b                   12.4340(8)
_cell_length_c                   14.2414(10)
_cell_measurement_reflns_used    3234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      3.33
_cell_volume                     1522.6(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.34
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.0060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0203P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                2181
_reflns_number_total             5342
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2555.cif
_cod_data_source_block           I
_cod_original_cell_volume        1522.63(17)
_cod_database_code               2237476
_cod_database_fobs_code          2237476