Cytotoxic nor-chamigrane and chamigrane endoperoxides from a basidiomycetous fungus.
Chokpaiboon, Supichar; Sommit, Damrong; Teerawatananond, Thapong; Muangsin, Nongnuj; Bunyapaiboonsri, Taridaporn; Pudhom, Khanitha; Journal of natural products 73 (2010) 1005–1007; doi:10.1021/np100103j

data_1502804
_publ_section_title
;
 Cytotoxic nor-chamigrane and chamigrane endoperoxides from a
 basidiomycetous fungus.
;
_journal_issue                   5
_journal_name_full               'Journal of natural products'
_journal_page_first              1005
_journal_page_last               1007
_journal_paper_doi               10.1021/np100103j
_journal_volume                  73
_journal_year                    2010
_chemical_formula_sum            'C17 H30 O4'
_chemical_formula_weight         298.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-01-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.35260(10)
_cell_length_b                   12.4749(3)
_cell_length_c                   13.9626(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      2.19
_cell_volume                     1280.69(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEX II'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15534
_diffrn_reflns_theta_full        33.25
_diffrn_reflns_theta_max         33.25
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0739P)^2^+0.1030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                4207
_reflns_number_total             4861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np100103j_si_001.cif
_cod_data_source_block           522111_1_0m
_cod_database_code               1502804