Bioactive Seco-Lanostane-Type Triterpenoids from the Roots of Leplaea mayombensis.
Sidjui, Lazare S.; Eyong, Kenneth O.; Hull, Kenneth G.; Folefoc, Gabriel N.; Leddet, Valérie M; Herbette, Gaëtan; Ollivier, Evelyne; Taube, Joseph; Klausmeyer, Kevin; Romo, Daniel; Journal of natural products 80 (2017) 2644–2651; doi:10.1021/acs.jnatprod.7b00210

data_1547336
_publ_section_title
;
 Bioactive Seco-Lanostane-Type Triterpenoids from the Roots of Leplaea
 mayombensis.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              2644
_journal_page_last               2651
_journal_paper_doi               10.1021/acs.jnatprod.7b00210
_journal_volume                  80
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_sum            'C30 H46 O4'
_chemical_formula_weight         470.67
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 116.917(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1809(12)
_cell_length_b                   6.7481(4)
_cell_length_c                   16.4245(13)
_cell_measurement_reflns_used    4966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.39
_cell_volume                     1599.1(2)
_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 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16929
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.636
_diffrn_reflns_theta_min         2.520
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.018
_platon_squeeze_details
;
;
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Flack x determined using 1347 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5983
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                3965
_reflns_number_total             5983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np7b00210_si_002.cif
_cod_data_source_block           dr005
_cod_depositor_comments          'Adding full bibliography for 1547336.cif.'
_cod_database_code               1547336
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.999
_shelxl_version_number           2014-3
_shelx_res_checksum              38556
_shelx_hkl_checksum              86719