A spiro[chroman-3,7'-isochromene]-4,6'(8'H)-dione from the Cordyceps-colonizing fungus Fimetariella sp.
Li, Erwei; Zhang, Fan; Niu, Shubin; Liu, Xingzhong; Liu, Gang; Che, Yongsheng; Organic letters 14 (2012) 3320–3323; doi:10.1021/ol3012919

data_1507846
_publ_section_title
;
 A spiro[chroman-3,7'-isochromene]-4,6'(8'H)-dione from the
 Cordyceps-colonizing fungus Fimetariella sp.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3320
_journal_page_last               3323
_journal_paper_doi               10.1021/ol3012919
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C32 H32 O16'
_chemical_formula_weight         672.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.161(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.067(3)
_cell_length_b                   10.0691(8)
_cell_length_c                   26.044(4)
_cell_measurement_temperature    100(2)
_cell_volume                     6864.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16946
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9740
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6753
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                4197
_reflns_number_total             6753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol3012919_si_002.cif
_cod_data_source_block           exp_272
_cod_depositor_comments          'Adding full bibliography for 1507846.cif.'
_cod_original_cell_volume        6863.9(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1507846