8-Hydroxy-13-methoxy-17,17-dimethyl-15-(3-methyl-2-butenyl)-3,16-dioxapentacyclo[11.4.1.0^2,11^.0^2,15^.0^4,9^]octadeca-4,6,8,11-tetraene-10,14-dione
Suchada Chantrapromma; Nawong Boonnak; Hoong-Kun Fun; Acta Crystallographica Section E 61 (2005) o3505–o3507; doi:10.1107/S1600536805030801

data_2207092
_publ_section_title
8-Hydroxy-13-methoxy-17,17-dimethyl-15-(3-methyl-2-butenyl)-3,16-dioxapentacyclo[11.4.1.0^2,11^.0^2,15^.0^4,9^]octadeca-4,6,8,11-tetraene-10,14-dione
_journal_coeditor_code           WN6381
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3505
_journal_page_last               o3507
_journal_paper_doi               10.1107/S1600536805030801
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H26 O6'
_chemical_formula_moiety         'C24 H26 O6'
_chemical_formula_sum            'C24 H26 O6'
_chemical_formula_weight         410.45
_chemical_melting_point          .431E-305
_chemical_name_common
;
An unnaturally cage xanthone from <i>Cratoxylum cochinchinese</i>
;
_chemical_name_systematic
;
8-hydroxy-13-methoxy-17,17-dimethyl-15-(3-methyl-2-butenyl)-3,16-
dioxapentacyclo[11.4.1.0^2,11^.0^2,15^.0^4,9^]octadeca-4,6,8,11-
tetraene-10-14-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.709(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4622(4)
_cell_length_b                   7.3284(2)
_cell_length_c                   26.7829(9)
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.62
_cell_volume                     2117.96(12)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35056
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0627
_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^)+(0.063P)^2^+2.6144P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                4048
_reflns_number_total             4636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6381.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207092
_cod_database_fobs_code          2207092