2,4-Dichloro-<i>N</i>-{[1-(2,4-dichlorobenzoyl)piperidin-4-yl]methyl}benzamide
Gomathi, S.; Reuben Jonathan, D.; Dravida Thendral, E. R. A.; Revathi, B. K.; Usha, G.; IUCrData 1 (2016) x160919–; doi:10.1107/S2414314616009196

data_1543420
_publ_section_title
;
 2,4-Dichloro-<i>N</i>-{[1-(2,4-dichlorobenzoyl)piperidin-4-yl]methyl}benzamide
;
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160919
_journal_paper_doi               10.1107/S2414314616009196
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C20 H18 Cl4 N2 O2'
_chemical_formula_moiety         'C20 H18 Cl4 N2 O2'
_chemical_formula_sum            'C20 H18 Cl4 N2 O2'
_chemical_formula_weight         460.16
_chemical_name_systematic
;
2,4-Dichloro-<i>N</i>-{[1-(2,4-dichlorobenzoyl)piperidin-4-yl]methyl}benzamide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                76.2390(10)
_cell_angle_beta                 83.5710(10)
_cell_angle_gamma                80.4070(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2338(2)
_cell_length_b                   10.9617(2)
_cell_length_c                   12.2646(3)
_cell_measurement_reflns_used    2242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.71
_cell_volume                     1057.12(4)
_computing_cell_refinement
;
APEX2/SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       '\w and \ f scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.1980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                2242
_reflns_number_total             3729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4047sup1.cif
_cod_data_source_block           I
_cod_database_code               1543420
_cod_database_fobs_code          1543420