Asperolides A-C, Tetranorlabdane Diterpenoids from the Marine Alga-Derived Endophytic Fungus Aspergillus wentii EN-48.
Sun, Hao-Fen; Li, Xiao-Ming; Meng, Li; Cui, Chuan-Ming; Gao, Shu-Shan; Li, Chun-Shun; Huang, Cai-Guo; Wang, Bin-Gui; Journal of natural products 75 (2012) 148–152; doi:10.1021/np2006742

data_1503465
_publ_section_title
;
 Asperolides A-C, Tetranorlabdane Diterpenoids from the Marine
 Alga-Derived Endophytic Fungus Aspergillus wentii EN-48.
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              148
_journal_page_last               152
_journal_paper_doi               10.1021/np2006742
_journal_volume                  75
_journal_year                    2012
_chemical_formula_sum            'C16 H18 O5'
_chemical_formula_weight         290.30
_chemical_melting_point          271.5(5)
_chemical_name_common            'wentilactone B'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                80.90(3)
_cell_angle_beta                 69.55(3)
_cell_angle_gamma                67.39(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7085(15)
_cell_length_b                   9.851(2)
_cell_length_c                   10.445(2)
_cell_measurement_temperature    293(2)
_cell_volume                     685.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.104
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       0.17(4)
_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   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1550P)^2^+0.0547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                2015
_reflns_number_total             2359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np2006742_si_003.cif
_cod_data_source_block           hys
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '271-272' was changed to '271.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        685.8(2)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1503465