Mycoleptones A-C and Polyketides from the Endophyte Mycoleptodiscus indicus.
Andrioli, Willian J.; Conti, Raphael; Araújo, Magali J; Zanasi, Riccardo; Cavalcanti, Bruno C.; Manfrim, Viviane; Toledo, Juliano S.; Tedesco, Daniele; de Moraes, Manoel O.; Pessoa, Cláudia; Cruz, Angela K.; Bertucci, Carlo; Sabino, José; Nanayakkara, Dhammika N. P.; Pupo, Mônica T; Bastos, Jairo K.; Journal of natural products 77 (2014) 70–78; doi:10.1021/np4006822

data_1513374
_publ_section_title
;
 Mycoleptones A-C and Polyketides from the Endophyte Mycoleptodiscus
 indicus.
;
_journal_issue                   1
_journal_name_full               'Journal of natural products'
_journal_page_first              70
_journal_page_last               78
_journal_paper_doi               10.1021/np4006822
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C23 H24 O8'
_chemical_formula_sum            'C23 H24 O8'
_chemical_formula_weight         428.42
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-09T18:11:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                60.650(17)
_cell_angle_beta                 89.832(34)
_cell_angle_gamma                67.745(36)
_cell_formula_units_Z            2
_cell_length_a                   10.4726(60)
_cell_length_b                   11.2226(26)
_cell_length_c                   11.4289(21)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      14.91
_cell_measurement_wavelength     1.54184
_cell_volume                     1055.4(8)
_computing_cell_refinement       'CAD4-PC (Enraf Nonius, 1993)'
_computing_data_collection       'CAD4-PC (Enraf Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.089395
_diffrn_orient_matrix_UB_12      0.086481
_diffrn_orient_matrix_UB_13      0.068253
_diffrn_orient_matrix_UB_21      0.03018
_diffrn_orient_matrix_UB_22      -0.073089
_diffrn_orient_matrix_UB_23      0.003229
_diffrn_orient_matrix_UB_31      0.048202
_diffrn_orient_matrix_UB_32      -0.006647
_diffrn_orient_matrix_UB_33      -0.077189
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8384
_diffrn_reflns_theta_full        73.92
_diffrn_reflns_theta_max         73.92
_diffrn_reflns_theta_min         4.56
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.8775
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
P. Coppens in Crystallographic Computing ed F.R. Ahmed, S.R. Hall and C.P. 
Huber, Copenhagen, Munksgaard, (1970) pp 255-270.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       0.019(3)
_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   1.416
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.416
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_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          0.2989
_refine_ls_wR_factor_ref         0.322
_reflns_number_gt                6964
_reflns_number_total             8384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            np4006822_si_001.cif
_cod_data_source_block           aust_dim_a
_cod_original_cell_volume        1055.5(9)
_cod_database_code               1513374