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_1504449
_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 H53 Br O9 '
_chemical_formula_sum            'C47 H53 Br O9'
_chemical_formula_weight         841.836
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8919(4)
_cell_length_b                   12.0853(9)
_cell_length_c                   43.592(3)
_cell_measurement_reflns_used    2054
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      0.998
_cell_volume                     4157.6(5)
_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 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.12061
_diffrn_orient_matrix_UB_12      0.03773
_diffrn_orient_matrix_UB_13      0.00931
_diffrn_orient_matrix_UB_21      -0.00320
_diffrn_orient_matrix_UB_22      -0.01001
_diffrn_orient_matrix_UB_23      0.08208
_diffrn_orient_matrix_UB_31      0.00698
_diffrn_orient_matrix_UB_32      -0.02172
_diffrn_orient_matrix_UB_33      -0.00238
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6393
_diffrn_reflns_theta_full        21.99
_diffrn_reflns_theta_max         21.99
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.438
_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   0.006(15)
_refine_ls_extinction_coef       0.0009(7)
_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   1.050
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+3.3813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                3375
_reflns_number_total             3873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np7007347-file003.cif
_cod_data_source_block           compound1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 21 21    '
_cod_original_formula_sum        'C47 H53 Br O9 '
_cod_database_code               1504449