Ethyl 2-benzyl-3-[3-(4-chlorophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-4,6-dioxo-5-phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
Kamatchi, P.; Jagadeesan, G.; Pramesh, M.; Perumal, P. T.; Aravindhan, S.; Acta Crystallographica Section E 68 (2012) o552–; doi:10.1107/S1600536812002450

data_2233623
_publ_section_title
;
 Ethyl
 2-benzyl-3-[3-(4-chlorophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-4,6-dioxo-5-phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
;
_journal_coeditor_code           SU2345
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o552
_journal_paper_doi               10.1107/S1600536812002450
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C37 H31 Cl N4 O4'
_chemical_formula_moiety         'C37 H31 Cl N4 O4'
_chemical_formula_sum            'C37 H31 Cl N4 O4'
_chemical_formula_weight         631.11
_chemical_name_systematic
;
Ethyl 2-benzyl-3-[3-(4-chlorophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-4,6-
dioxo-5-phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
;
_space_group_IT_number           2
_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                83.897(4)
_cell_angle_beta                 81.585(5)
_cell_angle_gamma                62.213(6)
_cell_formula_units_Z            4
_cell_length_a                   12.8293(8)
_cell_length_b                   13.3467(8)
_cell_length_c                   22.0754(11)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      3.0
_cell_volume                     3304.9(4)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material
'<i>PLATON</i> (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29939
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         15365
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1261P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                7600
_reflns_number_total             15365
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2345.cif
_cod_data_source_block           I
_cod_original_cell_volume        3304.9(3)
_cod_database_code               2233623
_cod_database_fobs_code          2233623