Library construction of stereochemically diverse isomers of spirooliganin: their total synthesis and antiviral activity
Wang, Ru-Bing; Ma, Shuanggang; Jamieson, Cooper S.; Gao, Rong-Mei; Liu, Yunbao; Li, Yong; Wang, Xiaojing; Li, Yuhuan; Houk, Kendall N.; Qu, Jing; Yu, Shi-shan; Chemical Science  (2021) –; doi:10.1039/D1SC01277K

data_1561641
_publ_section_title
;
 Library construction of stereochemically diverse isomers of
 spirooliganin: their total synthesis and antiviral activity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01277K
_journal_year                    2021
_chemical_formula_sum            'C21 H30 O3'
_chemical_formula_weight         330.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-13 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                110.674(2)
_cell_angle_beta                 101.373(2)
_cell_angle_gamma                97.790(2)
_cell_formula_units_Z            2
_cell_length_a                   6.03390(10)
_cell_length_b                   11.8215(3)
_cell_length_c                   13.8305(3)
_cell_measurement_temperature    100(2)
_cell_volume                     881.95(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13537
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.839
_diffrn_reflns_theta_max         66.839
_diffrn_reflns_theta_min         3.542
_exptl_absorpt_coefficient_mu    0.639
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0657P)^2^+0.2824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2867
_reflns_number_total             3088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01277k2.cif
_cod_data_source_block           fgh_
_cod_database_code               1561641
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              73438
_shelx_hkl_checksum              62623