<i>tert</i>-Butyl 1,4-dioxo-3,6-diphenyl-1,2,4,5-tetrahydropyrrolo[3,4-<i>c</i>]pyrrole-2-carboxylate
Imura, Yasuo; Senju, Takatoshi; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o816–o818; doi:10.1107/S1600536805005829

data_2205538
_publ_section_title
;<i>tert</i>-Butyl
 1,4-dioxo-3,6-diphenyl-1,2,4,5-tetrahydropyrrolo[3,4-<i>c</i>]pyrrole-2-carboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o816
_journal_page_last               o818
_journal_paper_doi               10.1107/S1600536805005829
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H20 N2 O4'
_chemical_formula_moiety         'C23 H20 N2 O4'
_chemical_formula_sum            'C23 H20 N2 O4'
_chemical_formula_weight         388.41
_chemical_name_systematic
;
tert-Butyl
1,4-dioxo-3,6-diphenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.744(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0502(6)
_cell_length_b                   16.524(2)
_cell_length_c                   19.031(2)
_cell_measurement_reflns_used    11787
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      3.5
_cell_volume                     1893.0(4)
_computing_cell_refinement       'PROCESS-AUTO '
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9585
_diffrn_measured_fraction_theta_max 0.9585
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       '72 frames, \D \w = 10\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17683
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816.0
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3329
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                2370
_reflns_number_total             3329
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            lh6372.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205538
_cod_database_fobs_code          2205538