Exploring the Potential of Diarylacetylenediols as Hydrogen Bonding Catalysts
Yunus E. Türkmen; Viresh H. Rawal; Journal of Organic Chemistry 78 (2013) 8340–8353; doi:10.1021/jo400926n

data_4028512
_publ_section_title
;
 Exploring the Potential of Diarylacetylenediols as Hydrogen Bonding
 Catalysts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8340
_journal_page_last               8353
_journal_paper_doi               10.1021/jo400926n
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C16 H8 F6 O2'
_chemical_formula_weight         346.22
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.012(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.625(9)
_cell_length_b                   4.904(3)
_cell_length_c                   11.031(7)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.61
_cell_volume                     683.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7361
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical x-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0522
_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^)+(0.1060P)^2^+0.1877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                1420
_reflns_number_total             1642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400926n_si_001.cif
_cod_data_source_block           turk01x
_cod_original_cell_volume        683.4(7)
_cod_database_code               4028512