1-Acetyl-2-<i>r</i>,6-<i>c</i>-bis(4-chlorophenyl)-3-methyl-1,2,5,6-tetrahydropyridin-4-yl acetate
Vimalraj, V.; Pandiarajan, K.; Acta Crystallographica Section E 66 (2010) o3259–; doi:10.1107/S1600536810047586

data_2228518
_publ_section_title
;
 1-Acetyl-2-<i>r</i>,6-<i>c</i>-bis(4-chlorophenyl)-3-methyl-1,2,5,6-tetrahydropyridin-4-yl
 acetate
;
_journal_coeditor_code           PV2343
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3259
_journal_paper_doi               10.1107/S1600536810047586
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H21 Cl2 N O3'
_chemical_formula_moiety         'C22 H21 Cl2 N O3'
_chemical_formula_sum            'C22 H21 Cl2 N O3'
_chemical_formula_weight         418.30
_chemical_melting_point          411
_chemical_name_systematic
;
1-Acetyl-2-r,6-c-bis(4-chlorophenyl)-3-methyl-1,2,5,6-tetrahydropyridin-4-yl
acetate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.560(3)
_cell_length_b                   14.809(3)
_cell_length_c                   10.241(2)
_cell_measurement_reflns_used    6663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.23
_cell_measurement_theta_min      2.75
_cell_volume                     2075.5(10)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and <i>Mercury</i> (Bruno <i>et al.</i>, 2002)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13520
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.8661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.167
_refine_ls_abs_structure_details 'Flack (1983), 2649 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0528P)^2^+0.2729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4578
_reflns_number_total             5546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2343.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2228518
_cod_database_fobs_code          2228518