<i>N</i>,<i>N</i>'-Bis(2-chlorophenyl)-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
Mahendra, M; Doreswamy, B. H.; Sridhar, M. A.; Shashidhara Prasad, J.; Kinnari, D.; Dinesh, M.; Anamik, S.; Acta Crystallographica Section E 61 (2005) o2567–o2569; doi:10.1107/S1600536805022038

data_2206586
_publ_section_title
<i>N</i>,<i>N</i>'-Bis(2-chlorophenyl)-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
_journal_coeditor_code           WN6366
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2567
_journal_page_last               o2569
_journal_paper_doi               10.1107/S1600536805022038
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C27 H22 Cl3 N3 O2'
_chemical_formula_moiety         'C27 H22 Cl3 N3 O2'
_chemical_formula_sum            'C27 H22 Cl3 N3 O2'
_chemical_formula_weight         526.83
_chemical_name_systematic
;
N,N'-Bis(2-chlorophenyl)-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-
3,5-dicarboxamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.300(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.566(2)
_cell_length_b                   10.6980(10)
_cell_length_c                   22.789(2)
_cell_measurement_reflns_used    8244
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.16
_cell_volume                     4858.6(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'XPRESS  (MacScience, 2002)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_device_type  'MacScience DIPLabo 32001'
_diffrn_measurement_method       \w
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.544
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0987P)^2^+5.2071P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                3458
_reflns_number_total             4452
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6366.cif
_cod_data_source_block           I
_cod_original_cell_volume        4858.6(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206586
_cod_database_fobs_code          2206586