Guanacastane Diterpenoids from the Plant Endophytic Fungus Cercospora sp.
Feng, Yu; Ren, Fengxia; Niu, Shubin; Wang, Lin; Li, Li; Liu, Xingzhong; Che, Yongsheng; Journal of natural products 77 (2014) 873–881; doi:10.1021/np4009688

data_1514175
_publ_section_title
;
 Guanacastane Diterpenoids from the Plant Endophytic Fungus Cercospora sp.
;
_journal_issue                   4
_journal_name_full               'Journal of natural products'
_journal_page_first              873
_journal_page_last               881
_journal_paper_doi               10.1021/np4009688
_journal_volume                  77
_journal_year                    2014
_chemical_formula_sum            'C40 H50 O8'
_chemical_formula_weight         658.80
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 107.183(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8255(6)
_cell_length_b                   11.1968(4)
_cell_length_c                   12.6545(6)
_cell_measurement_temperature    104(2)
_cell_volume                     1736.13(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5373
_diffrn_reflns_theta_full        71.71
_diffrn_reflns_theta_max         71.71
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_correction_T_min  0.8179
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0580P)^2^+0.6261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                3213
_reflns_number_total             3311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np4009688_si_002.cif
_cod_data_source_block           exp_1064
_cod_depositor_comments
'Adding full bibliography for 1514174--1514175.cif.'
_cod_original_cell_volume        1736.14(13)
_cod_database_code               1514175