Synthesis and Electronic Factors in Thermal Cyclodimerization of Functionalized Aromatic Trifluorovinyl Ethers
Bryan K. Spraul; S. Suresh; Jianyong Jin; Dennis W. Smith; Journal of the American Chemical Society 128 (2006) 7055–7064; doi:10.1021/ja0600227

data_4110603
_publ_section_title
;
 Synthesis and Electronic Factors in Thermal Cyclodimerization of
 Functionalized Aromatic Trifluorovinyl Ethers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7055
_journal_page_last               7064
_journal_paper_doi               10.1021/ja0600227
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C20 H14 F6 O6'
_chemical_formula_weight         464.31
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_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                93.54(3)
_cell_angle_beta                 97.26(3)
_cell_angle_gamma                95.70(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1110(12)
_cell_length_b                   12.614(3)
_cell_length_c                   12.620(3)
_cell_measurement_temperature    293(2)
_cell_volume                     957.5(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.1107
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13749
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             472
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.529
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.529
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.1371
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3117
_reflns_number_gt                2400
_reflns_number_total             3922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0600227si20060109_045704.cif
_cod_data_source_block           diesiso
_cod_original_cell_volume        957.5(3)
_cod_database_code               4110603