Hydroxy-substituted triarylcarbenium bromides. Synthesis, structure, derivatization and facile conversion to highly substituted xanthenes †
Dinger, Maarten B.; Scott, Michael J.; Journal of the Chemical Society, Perkin Transactions 1  (2000) 1741–; doi:10.1039/b001032o

data_7213280
_publ_section_title
;
 Hydroxy-substituted triarylcarbenium bromides. Synthesis, structure,
 derivatization and facile conversion to highly substituted
 xanthenes&#x200A;&#x2020;
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1741
_journal_paper_doi               10.1039/b001032o
_journal_year                    2000
_chemical_formula_sum            'C42.4 H54.8 O3.8'
_chemical_formula_weight         625.26
_space_group_IT_number           2
_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                97.043(5)
_cell_angle_beta                 90.828(4)
_cell_angle_gamma                105.813(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9562(18)
_cell_length_b                   12.7398(17)
_cell_length_c                   13.4304(18)
_cell_measurement_temperature    173(2)
_cell_volume                     1951.0(5)
_computing_cell_refinement       ' Bruker AXS SMART  '
_computing_data_collection       ' Bruker AXS SMART '
_computing_data_reduction        ' Bruker AXS SMART  '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.757
_diffrn_measured_fraction_theta_max 0.757
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4408
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             679
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2028
_reflns_number_gt                2473
_reflns_number_total             4263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001032osup1.cif
_cod_data_source_block           8a.0.8Me2CO
_cod_original_formula_sum        'C42.40 H54.80 O3.80'
_cod_database_code               7213280