Ethyl 4-(4-chloro-anilino)-1-(4-chloro-phen-yl)-2-methyl-5-oxo-2,5-di-hydro-1H-pyrrole-2-carboxyl-ate.
Akkurt, Mehmet; Mohamed, Shaaban K.; Elremaily, Mahmoud A. A.; Santoyo-Gonzalez, Francisco; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 69 (2013) o1761–2; doi:10.1107/S1600536813030560

data_2311205
_publ_section_title
;
 Ethyl
 4-(4-chloro-anilino)-1-(4-chloro-phen-yl)-2-methyl-5-oxo-2,5-di-hydro-1H-pyrrole-2-carboxyl-ate.
;
_journal_coeditor_code           SJ5367
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1761
_journal_page_last               2
_journal_paper_doi               10.1107/S1600536813030560
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H18 Cl2 N2 O3'
_chemical_formula_moiety         'C20 H18 Cl2 N2 O3'
_chemical_formula_sum            'C20 H18 Cl2 N2 O3'
_chemical_formula_weight         405.26
_chemical_name_systematic
'Ethyl 4-(4-chloroanilino)-1-(4-chlorophenyl)-2-methyl-5-oxo-2,5-dihydro-1<i>H</i>-pyrrole-2-carboxylate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.484(2)
_cell_angle_beta                 80.098(2)
_cell_angle_gamma                78.671(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8319(3)
_cell_length_b                   12.3759(6)
_cell_length_c                   13.5707(6)
_cell_measurement_reflns_used    6329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.30
_cell_volume                     945.69(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15209
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0440P)^2^+0.5765P] where P=(F~O~^2^+2F~C~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                4054
_reflns_number_total             5316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5367sup1.cif
_cod_data_source_block           I
_cod_database_code               2311205