Bioactive Nortriterpenoids from Schisandra grandiflora.
Xiao, Wei-Lie; Gong, Yan-Qing; Wang, Rui-Rui; Weng, Zhi-Ying; Luo, Xiao; Li, Xiao-Nian; Yang, Guang-Yu; He, Fei; Pu, Jian-Xin; Yang, Liu-Meng; Zheng, Yong-Tang; Lu, Yang; Sun, Han-Dong; Journal of natural products 72 (2009) 1678–1681; doi:10.1021/np900292e

data_1503701
_publ_section_title
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 Bioactive Nortriterpenoids from Schisandra grandiflora.
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_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              1678
_journal_page_last               1681
_journal_paper_doi               10.1021/np900292e
_journal_volume                  72
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C29 H36 O11,H2 O'
_chemical_formula_sum            'C29 H38 O12'
_chemical_formula_weight         578.61
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.406(1)
_cell_length_b                   13.593(1)
_cell_length_c                   16.490(1)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.22
_cell_volume                     2780.8(3)
_computing_cell_refinement       'SCALE(Otwinowski & Minor,1996)'
_computing_data_collection       'DENZO(Otwinowski & Minor,1996)'
_computing_data_reduction        SCALE
_computing_molecular_graphics    'ORTEPII(Johnson,1976) and PLUTON(Spek,2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      296(1)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'MAC DIP 2030K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2832
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(15)
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+0.6234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2515
_reflns_number_total             2832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np900292e_si_002.cif
_cod_data_source_block           Sxdg-13
_cod_original_cell_volume        2780.8
_cod_database_code               1503701