Schincalide A, a Schinortriterpenoid with a Tricyclo[5.2.1.0(1,6)]decane-Bridged System from the Stems and Leaves of Schisandra incarnate.
Zhou, Ming; Liu, Ye; Song, Jian; Peng, Xiao-Gang; Cheng, Qi; Cao, Hui; Xiang, Ming; Ruan, Han-Li; Organic letters 18 (2016) 4558–4561; doi:10.1021/acs.orglett.6b02197

data_1555720
_publ_section_title
;
 Schincalide A, a Schinortriterpenoid with a
 Tricyclo[5.2.1.0(1,6)]decane-Bridged System from the Stems and Leaves of
 Schisandra incarnate.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4558
_journal_page_last               4561
_journal_paper_doi               10.1021/acs.orglett.6b02197
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C29.64 H34.56 O10.36'
_chemical_formula_weight         556.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9086(4)
_cell_length_b                   13.0711(8)
_cell_length_c                   29.2663(18)
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.04
_cell_measurement_theta_min      3.02
_cell_volume                     2642.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13672
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.036
_diffrn_reflns_theta_min         3.020
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1181
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 1580 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0636
_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^)+(0.1179P)^2^+1.5600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.880
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                4081
_reflns_number_total             4337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b02197_si_002.cif
_cod_data_source_block           I
_cod_database_code               1555720
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2014/6
_shelx_hkl_checksum              17925