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_1561640
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7751(2)
_cell_length_b                   11.2883(2)
_cell_length_c                   41.1933(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3615.44(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            13385
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.043
_diffrn_reflns_theta_min         4.293
_exptl_absorpt_coefficient_mu    0.624
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0579P)^2^+4.0198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3196
_reflns_number_total             3577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01277k2.cif
_cod_data_source_block           fgh-y-4c
_cod_database_code               1561640
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              54501
_shelx_hkl_checksum              72676