Antiplasmodial sesquiterpene alkaloids from the roots of Maytenus mekongensis.
Lhinhatrakool, Thitima; Prabpai, Samran; Kongsaeree, Palangpon; Sutthivaiyakit, Somyote; Journal of natural products 74 (2011) 1386–1391; doi:10.1021/np200014k

data_1501816
_publ_section_title
;
 Antiplasmodial sesquiterpene alkaloids from the roots of Maytenus
 mekongensis.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1386
_journal_page_last               1391
_journal_paper_doi               10.1021/np200014k
_journal_volume                  74
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_compound_source        'Maytenus mekongensis'
_chemical_formula_moiety         'C45 H51 N O20'
_chemical_formula_sum            'C45 H51 N O20'
_chemical_formula_weight         925.89
_chemical_name_common            '7-epi-mekongensine '
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2976(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3372(3)
_cell_length_b                   16.3424(3)
_cell_length_c                   13.1251(4)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    150
_cell_measurement_theta_max      33.728
_cell_measurement_theta_min      0.998
_cell_volume                     2213.61(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.02942
_diffrn_orient_matrix_UB_12      0.00831
_diffrn_orient_matrix_UB_13      0.09195
_diffrn_orient_matrix_UB_21      -0.02862
_diffrn_orient_matrix_UB_22      -0.05391
_diffrn_orient_matrix_UB_23      -0.00428
_diffrn_orient_matrix_UB_31      0.06191
_diffrn_orient_matrix_UB_32      -0.03506
_diffrn_orient_matrix_UB_33      0.02760
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15631
_diffrn_reflns_theta_full        33.71
_diffrn_reflns_theta_max         33.71
_diffrn_reflns_theta_min         1.25
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0060(17)
_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   1.032
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         15613
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+0.3199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                11705
_reflns_number_total             15613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np200014k_si_003.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1501816