Total Synthesis of (±)-Taiwaniaquinol F and Related Taiwaniaquinoids.
Kakde, Badrinath N.; Kumari, Pooja; Bisai, Alakesh; The Journal of organic chemistry 80 (2015) 9889–9899; doi:10.1021/acs.joc.5b01345

data_4031528
_publ_section_title
;
 Total Synthesis of (+-)-Taiwaniaquinol F and Related Taiwaniaquinoids.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9889
_journal_page_last               9899
_journal_paper_doi               10.1021/acs.joc.5b01345
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C20 H28 O6'
_chemical_formula_weight         364.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                79.817(14)
_cell_angle_beta                 77.040(15)
_cell_angle_gamma                76.642(15)
_cell_formula_units_Z            2
_cell_length_a                   6.567(3)
_cell_length_b                   11.997(4)
_cell_length_c                   12.947(4)
_cell_measurement_reflns_used    7153
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.23
_cell_volume                     958.7(6)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            4409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.235
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       plate
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.718
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1443P)^2^+0.8881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3317
_reflns_number_total             4409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b01345_si_003.cif
_cod_data_source_block           trya4
_cod_depositor_comments
'Adding full bibliography for 4031527--4031529.cif.'
_cod_original_cell_volume        958.6(6)
_cod_database_code               4031528
_shelxl_version_number           2014/6
_shelx_res_checksum              78702
_shelx_hkl_checksum              42950