Triflic imide-catalyzed cascade cycloaddition and Friedel–Crafts reaction of diarylvinylidenecyclopropanes with ethyl 5,5-diarylpenta-2,3,4-trienoate
Li, Wei; Shi, Min; Organic & Biomolecular Chemistry 7 (2009) 1775–1777; doi:10.1039/b903965a

data_7150674
_publ_section_title
;
 Triflic imide-catalyzed cascade cycloaddition and Friedel--Crafts
 reaction of diarylvinylidenecyclopropanes with ethyl
 5,5-diarylpenta-2,3,4-trienoate
;
_journal_issue                   9
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              1775
_journal_page_last               1777
_journal_paper_doi               10.1039/b903965a
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C40 H38 O2'
_chemical_formula_weight         550.70
_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                88.141(2)
_cell_angle_beta                 75.077(2)
_cell_angle_gamma                73.626(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8855(10)
_cell_length_b                   12.0229(11)
_cell_length_c                   13.1337(12)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.098
_cell_measurement_theta_min      4.462
_cell_volume                     1592.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8447
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75212
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.309
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                2787
_reflns_number_total             5832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903965a.txt
_cod_data_source_block           cd28246
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150674