Euphorbia dendroides Latex as a Source of Jatrophane Esters: Isolation, Structural Analysis, Conformational Study, and Anti-CHIKV Activity.
Esposito, Mélissa; Nothias, Louis-Félix; Nedev, Hirsto; Gallard, Jean-François; Leyssen, Pieter; Retailleau, Pascal; Costa, Jean; Roussi, Fanny; Iorga, Bogdan I.; Paolini, Julien; Litaudon, Marc; Journal of natural products 79 (2016) 2873–; doi:10.1021/acs.jnatprod.6b00644

data_1544723
_publ_section_title
;
 Euphorbia dendroides Latex as a Source of Jatrophane Esters: Isolation,
 Structural Analysis, Conformational Study, and Anti-CHIKV Activity.
;
_journal_issue                   11
_journal_name_full               'Journal of natural products'
_journal_page_first              2873
_journal_paper_doi               10.1021/acs.jnatprod.6b00644
_journal_volume                  79
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H44 O12,0.25(C4 H10 O)'
_chemical_formula_sum            'C39 H46.5 O12.25'
_chemical_formula_weight         711.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.788(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.5290(14)
_cell_length_b                   8.6149(3)
_cell_length_c                   11.037(7)
_cell_measurement_reflns_used    6093
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      2.2
_cell_volume                     3879(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_type
'RAPID II large area curved imaging plate detector '
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku rapid II RAXIS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'OSMIC CMF  Mirrors'
_diffrn_radiation_source         'fine-focus rotating anode mm007 HF'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18751
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.254
_diffrn_reflns_theta_min         6.511
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Fs_process (Higashi)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       plate
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1239 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1512
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.785
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                3859
_reflns_number_total             6201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np6b00644_si_002.cif
_cod_data_source_block           Compound_11_me-30-2_sq
_cod_original_formula_sum        'C39 H46.50 O12.25'
_cod_database_code               1544723
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              90254
_shelx_hkl_checksum              15430
_shelx_fab_checksum              20566