The β-form of di-<i>tert</i>-butyl 1,4-dioxo-3,6-diphenyl-1,2,4,5-tetrahydropyrrolo[3,4-<i>c</i>]pyrrole-2,5-dicarboxylate
Mizuguchi, Jin; Acta Crystallographica Section E 59 (2003) o469–o471; doi:10.1107/S1600536803005300

data_2202117
_publ_section_title
;The \b-form of di-<i>tert</i>-butyl
 1,4-dioxo-3,6-diphenyl-1,2,4,5-tetrahydropyrrolo[3,4-<i>c</i>]pyrrole-2,5-dicarboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o469
_journal_page_last               o471
_journal_paper_doi               10.1107/S1600536803005300
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C28 H28 N2 O6'
_chemical_formula_moiety         'C28 H28 N2 O6'
_chemical_formula_sum            'C28 H28 N2 O6'
_chemical_formula_weight         488.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.798(2)
_cell_length_b                   10.4660(10)
_cell_length_c                   19.215(3)
_cell_measurement_reflns_used    16150
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.6
_cell_volume                     2446.4(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9915
_diffrn_measured_fraction_theta_max 0.9915
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       '48 frames, delta omega = 15 deg'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21098
_diffrn_reflns_theta_full        67.80
_diffrn_reflns_theta_max         67.80
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4401
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                2190
_reflns_number_total             4408
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6220.cif
_cod_data_source_block           I
_cod_original_cell_volume        2446.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202117
_cod_database_fobs_code          2202117