Dichapetalin-type triterpenoids and lignans from the aerial parts of Phyllanthus acutissima.
Tuchinda, Patoomratana; Kornsakulkarn, Jittra; Pohmakotr, Manat; Kongsaeree, Palangpon; Prabpai, Samran; Yoosook, Chalobon; Kasisit, Jitra; Napaswad, Chanita; Sophasan, Samaisukh; Reutrakul, Vichai; Journal of natural products 71 (2008) 655–663; doi:10.1021/np7007347

data_1504450
_publ_section_title
;
 Dichapetalin-type triterpenoids and lignans from the aerial parts of
 Phyllanthus acutissima.
;
_journal_issue                   4
_journal_name_full               'Journal of natural products'
_journal_page_first              655
_journal_page_last               663
_journal_paper_doi               10.1021/np7007347
_journal_volume                  71
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_compound_source        'Phyllanthus acutissima'
_chemical_formula_moiety         'C47 H55 Br O10 '
_chemical_formula_sum            'C47 H55 Br O10'
_chemical_formula_weight         859.851
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.652(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1863(5)
_cell_length_b                   14.2352(10)
_cell_length_c                   14.5801(8)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      0.998
_cell_volume                     2095.3(2)
_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_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04040
_diffrn_orient_matrix_UB_12      -0.01899
_diffrn_orient_matrix_UB_13      0.08842
_diffrn_orient_matrix_UB_21      0.05966
_diffrn_orient_matrix_UB_22      0.03082
_diffrn_orient_matrix_UB_23      -0.02064
_diffrn_orient_matrix_UB_31      -0.01924
_diffrn_orient_matrix_UB_32      0.05845
_diffrn_orient_matrix_UB_33      0.03167
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9685
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         4.61
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(11)
_refine_ls_extinction_coef       0.018(4)
_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   1.029
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.8111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4725
_reflns_number_total             5654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np7007347-file003.cif
_cod_data_source_block           compound5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21          '
_cod_original_formula_sum        'C47 H55 Br O10 '
_cod_database_code               1504450