Weakly Anti-inflammatory Limonoids from the Seeds of Xylocarpus rumphii.
Sarigaputi, Chanin; Sommit, Damrong; Teerawatananond, Thapong; Pudhom, Khanitha; Journal of natural products 77 (2014) 2037–2043; doi:10.1021/np5003687

data_1517411
_publ_section_title
;
 Weakly Anti-inflammatory Limonoids from the Seeds of Xylocarpus rumphii.
;
_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              2037
_journal_page_last               2043
_journal_paper_doi               10.1021/np5003687
_journal_volume                  77
_journal_year                    2014
_chemical_formula_sum            'C37 H52 O12'
_chemical_formula_weight         688.79
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1699(10)
_cell_length_b                   12.3165(16)
_cell_length_c                   24.075(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3608.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6403
_diffrn_reflns_theta_full        20.83
_diffrn_reflns_theta_max         20.83
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.094
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      0.745
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0540
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                2745
_reflns_number_total             3394
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            np5003687_si_001.cif
_cod_data_source_block           563055_02r_0m
_cod_depositor_comments          'Adding full bibliography for 1517411.cif.'
_cod_database_code               1517411