Bioactive Nonanolide Derivatives Isolated from the Endophytic Fungus Cytosporasp.
Shan Lu; Peng Sun; Tiejun Li; Tibor Kurtán; Attila Mándi; Sándor Antus; Karsten Krohn; Siegfried Draeger; Barbara Schulz; Yanghua Yi; Ling Li; Wen Zhang; Journal of Organic Chemistry 76 (2011) 9699–9710; doi:10.1021/jo201755v

data_4026762
_publ_section_title
;
 Bioactive Nonanolide Derivatives Isolated from the Endophytic Fungus
 Cytosporasp.
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9699
_journal_page_last               9710
_journal_paper_doi               10.1021/jo201755v
_journal_volume                  76
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H28 O6'
_chemical_formula_sum            'C17 H28 O6'
_chemical_formula_weight         328.39
_chemical_melting_point          376(1)
_chemical_name_common            'cytospolide P'
_chemical_name_systematic
; 
 (3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10
-pentyloxecan-6-yl acetate 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 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            8
_cell_length_a                   5.18420(10)
_cell_length_b                   22.7750(4)
_cell_length_c                   30.4741(4)
_cell_measurement_reflns_used    2930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.80
_cell_measurement_theta_min      3.88
_cell_volume                     3598.08(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6131
_diffrn_reflns_theta_full        67.46
_diffrn_reflns_theta_max         67.46
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.8959
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.2620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                2512
_reflns_number_total             2895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo201755v_si_002.cif
_cod_data_source_block           s112
_cod_database_code               4026762