2,4-Diphenyl-6-trifluoromethyl-2,3-dihydro-1<i>H</i>,5<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrrole-1,3-dione
Roberts, Sue A.; Martinez-Ariza, Guillermo; Dietrich, Justin; Hulme, Christopher; Acta Crystallographica Section E 68 (2012) o496–o497; doi:10.1107/S1600536812001675

data_2233579
_publ_section_title
;
 2,4-Diphenyl-6-trifluoromethyl-2,3-dihydro-1<i>H</i>,5<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrrole-1,3-dione
;
_journal_coeditor_code           NK2128
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o496
_journal_page_last               o497
_journal_paper_doi               10.1107/S1600536812001675
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H11 F3 N2 O2'
_chemical_formula_sum            'C19 H11 F3 N2 O2'
_chemical_formula_weight         356.30
_chemical_name_systematic
;
2,4-Diphenyl-6-trifluoromethyl-2,3-dihydro-1<i>H</i>,5<i>H</i>-
pyrrolo[3,4-<i>c</i>]pyrrole-1,3-dione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                67.542(2)
_cell_angle_beta                 82.511(2)
_cell_angle_gamma                80.294(2)
_cell_formula_units_Z            4
_cell_length_a                   10.4730(4)
_cell_length_b                   12.2394(5)
_cell_length_c                   13.4379(5)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.7329
_cell_measurement_theta_min      2.5061
_cell_volume                     1564.98(11)
_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, 1997), Mercury (Macrae <i>et al.</i>,
2008) and OLEX2
(Dolomanov <i>et al.</i>, 2009).
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32220
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.1733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                5882
_reflns_number_total             6660
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2128.cif
_cod_data_source_block           I
_cod_database_code               2233579
_cod_database_fobs_code          2233579