(3a<i>R</i>,6a<i>R</i>)-1-Phenyl-5-[(<i>R</i>)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]-1,6a-dihydropyrrolo[3,4-<i>c</i>]pyrazole-4,6(3a<i>H</i>,5<i>H</i>)-dione
Fronczek, Chris F.; Dürüst, Yaşar; Yildirim, Muhammet; Fronczek, Frank R.; Acta Crystallographica Section E 65 (2009) o3196–o3197; doi:10.1107/S1600536809049319

data_2224137
_publ_section_title
(3a<i>R</i>,6a<i>R</i>)-1-Phenyl-5-[(<i>R</i>)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]-1,6a-dihydropyrrolo[3,4-<i>c</i>]pyrazole-4,6(3a<i>H</i>,5<i>H</i>)-dione
_journal_coeditor_code           BX2247
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3196
_journal_page_last               o3197
_journal_paper_doi               10.1107/S1600536809049319
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H20 F3 N3 O2'
_chemical_formula_moiety         'C26 H20 F3 N3 O2'
_chemical_formula_sum            'C26 H20 F3 N3 O2'
_chemical_formula_weight         463.45
_chemical_name_systematic
;
(3a<i>R</i>,6a<i>R</i>)-1-Phenyl-5-[(<i>R</i>)-1-phenylethyl]-3-[4-\
(trifluoromethyl)phenyl]-1,6a-dihydropyrrolo[3,4-<i>c</i>]pyrazole-\
4,6(3a<i>H</i>,5<i>H</i>)-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7982(15)
_cell_length_b                   9.3064(15)
_cell_length_c                   25.992(4)
_cell_measurement_reflns_used    3807
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      65.75
_cell_measurement_theta_min      3.40
_cell_volume                     2128.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20719
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         68.88
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.179
_refine_ls_abs_structure_details 'Flack (1983), 1590 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0512P)^2^+0.4052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2959
_reflns_number_total             3822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2247.cif
_cod_data_source_block           I
_cod_database_code               2224137
_cod_database_fobs_code          2224137