Total syntheses of (+)-adunctins C and D: assignment of their absolute configurations.
Xiao, Jian; Zhao, Jun; Wang, Ya-Wen; Luo, Gan; Peng, Yu; Organic & biomolecular chemistry 19 (2021) 9840–9843; doi:10.1039/d1ob02055b

data_7158361
_publ_section_title
;
 Total syntheses of (+)-adunctins C and D: assignment of their absolute
 configurations.
;
_journal_issue                   45
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9840
_journal_page_last               9843
_journal_paper_doi               10.1039/d1ob02055b
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C26 H30 O4'
_chemical_formula_sum            'C26 H30 O4'
_chemical_formula_weight         406.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-08-17 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.568(6)
_cell_angle_beta                 105.923(6)
_cell_angle_gamma                105.637(7)
_cell_formula_units_Z            2
_cell_length_a                   10.5525(9)
_cell_length_b                   10.5881(9)
_cell_length_c                   11.4412(6)
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    293.30(10)
_cell_measurement_theta_max      67.7530
_cell_measurement_theta_min      9.7890
_cell_volume                     1123.59(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.30(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6710
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         6.62
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow '
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0838
_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^)+(0.1584P)^2^+0.3287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2708
_reflns_number_gt                2809
_reflns_number_total             3854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob02055b2.cif
_cod_data_source_block           zhuangzhy_1127
_cod_depositor_comments
'Adding full bibliography for 7158361--7158363.cif.'
_cod_original_cell_volume        1123.59(14)
_cod_database_code               7158361