Immunosuppressive Polyketides from Mantis-Associated Daldinia eschscholzii
Ying L. Zhang; Jie Zhang; Nan Jiang; Yan H. Lu; Lu Wang; Su H. Xu; Wei Wang; Gao F. Zhang; Qiang Xu; Hui M. Ge; Jing Ma; Yong C. Song; Ren X. Tan; Journal of the American Chemical Society 133 (2011) 5931–5940; doi:10.1021/ja110932p

data_4105950
_publ_section_title
;
 Immunosuppressive Polyketides from Mantis-Associated Daldinia
 eschscholzii
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5931
_journal_page_last               5940
_journal_paper_doi               10.1021/ja110932p
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C31 H28 O15'
_chemical_formula_weight         640.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.987(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4958(16)
_cell_length_b                   23.176(4)
_cell_length_c                   13.392(2)
_cell_measurement_temperature    273(2)
_cell_volume                     2636.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13107
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_F_000             795
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2102
_reflns_number_total             4669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110932p_si_002.cif
_cod_data_source_block           Compound6
_cod_original_cell_volume        2636.6(8)
_cod_database_code               4105950