Rearranged Clerodane Diterpenoids from the Stems of Tinospora baenzigeri.
Hanthanong, Sujitra; Choodej, Siwattra; Teerawatananond, Thapong; Pudhom, Khanitha; Journal of natural products 82 (2019) 1405–1411; doi:10.1021/acs.jnatprod.8b00483

data_1552675
_publ_section_title
;
 Rearranged Clerodane Diterpenoids from the Stems of Tinospora baenzigeri.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1405
_journal_page_last               1411
_journal_paper_doi               10.1021/acs.jnatprod.8b00483
_journal_volume                  82
_journal_year                    2019
_chemical_formula_sum            'C22 H32 O11'
_chemical_formula_weight         472.48
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.527(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4637(16)
_cell_length_b                   11.964(2)
_cell_length_c                   12.983(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1143.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11314
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.110
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.5(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2800
_reflns_number_total             4073
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            np8b00483_si_005.cif
_cod_data_source_block           s582357_1_0m
_cod_database_code               1552675