Diethyl 4-(3-chlorophenyl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
Ahamed, F. M. Mashood; Padusha, M. Syed Ali; Gunasekaran, B.; IUCrData 1 (2016) x160155–; doi:10.1107/S2414314616001553

data_1542490
_publ_section_title
;
 Diethyl
 4-(3-chlorophenyl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_coeditor_code           HB4010
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160155
_journal_paper_doi               10.1107/S2414314616001553
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C24 H24 Cl N O4'
_chemical_formula_moiety         'C24 H24 Cl N O4'
_chemical_formula_sum            'C24 H24 Cl N O4'
_chemical_formula_weight         425.89
_chemical_name_systematic
;
Diethyl
4-(3-chlorophenyl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
;
_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           SHELXL97
_cell_angle_alpha                92.102(5)
_cell_angle_beta                 93.806(5)
_cell_angle_gamma                91.275(5)
_cell_formula_units_Z            2
_cell_length_a                   7.621(5)
_cell_length_b                   10.753(5)
_cell_length_c                   13.138(5)
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      1.55
_cell_volume                     1073.2(10)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15576
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         1.55
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0532P)^2^+0.5427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                3491
_reflns_number_total             4480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4010sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542490.cif.'
_cod_database_code               1542490
_cod_database_fobs_code          1542490