Methyl (<i>E</i>)-2-[(3-chloro-4-cyanophenyl)imino]-4-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Venugopala, K. N.; Nayak, Susanta K.; Odhav, Bharti; Acta Crystallographica Section E 68 (2012) o2977–o2978; doi:10.1107/S1600536812039451

data_2236796
_publ_section_title
;
 Methyl
 (<i>E</i>)-2-[(3-chloro-4-cyanophenyl)imino]-4-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
;
_journal_coeditor_code           ZS2233
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2977
_journal_page_last               o2978
_journal_paper_doi               10.1107/S1600536812039451
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H16 Cl2 N4 O2'
_chemical_formula_moiety         'C20 H16 Cl2 N4 O2'
_chemical_formula_sum            'C20 H16 Cl2 N4 O2'
_chemical_formula_weight         415.27
_chemical_melting_point          431(2)
_chemical_name_systematic
;
Methyl (<i>E</i>)-2-[(3-chloro-4-cyanophenyl)imino]-4-(4-chlorophenyl)-
6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.366(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.905(8)
_cell_length_b                   13.729(9)
_cell_length_c                   12.782(8)
_cell_measurement_reflns_used    650
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     1983(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9454
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0628P)^2^+0.7735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                2324
_reflns_number_total             3497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2233.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2236796
_cod_database_fobs_code          2236796