ortho-Quinone Methides from para-Quinones: Total Synthesis of Rubioncolin B
Jean-Philip Lumb; Kevin C. Choong; Dirk Trauner; Journal of the American Chemical Society 130 (2008) 9230–9231; doi:10.1021/ja803498r

data_4108089
_publ_section_title
;
 ortho-Quinone Methides from para-Quinones: Total Synthesis of Rubioncolin
 B
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9230
_journal_page_last               9231
_journal_paper_doi               10.1021/ja803498r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C31 H24 O10 '
_chemical_formula_sum            'C31 H24 O10'
_chemical_formula_weight         556.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Mar 20 10:05:51 2008'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 105.772(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.415(2)
_cell_length_b                   11.921(2)
_cell_length_c                   19.023(3)
_cell_measurement_temperature    273.2
_cell_volume                     2491.2(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11508
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1160.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         2933
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.0867
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0553
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                2933
_reflns_number_total             4385
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja803498r-file004.cif
_cod_data_source_block           JP_Lumb's_final_compound
_cod_original_cell_volume        2491.3(7)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C31 H24 O10 '
_cod_database_code               4108089