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_1552672
_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_moiety         'C21 H25 O6'
_chemical_formula_sum            'C21 H25 O6'
_chemical_formula_weight         373.41
_space_group_crystal_system      monoclinic
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.409(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4985(3)
_cell_length_b                   12.2997(6)
_cell_length_c                   11.3759(6)
_cell_measurement_temperature    296(2)
_cell_volume                     876.59(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5688
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.435
_diffrn_reflns_theta_min         2.488
_exptl_absorpt_coefficient_mu    0.103
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.357
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Flack x determined using 1361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.575
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.575
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.671
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3269
_refine_ls_wR_factor_ref         0.3370
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.678
_reflns_number_gt                3377
_reflns_number_total             3683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np8b00483_si_004.cif
_cod_data_source_block           572216_1_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1552672
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2013-2
_shelx_res_checksum              58685
_shelx_hkl_checksum              92417