1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9<i>H</i>-xanthen-9-one
Ee, Gwendoline Cheng Lian; Sim, Wei Chung; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Silong, Sidik; Acta Crystallographica Section E 66 (2010) o3362–o3363; doi:10.1107/S1600536810049123

data_2228456
_publ_section_title
;
 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9<i>H</i>-xanthen-9-one
;
_journal_coeditor_code           KP2293
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3362
_journal_page_last               o3363
_journal_paper_doi               10.1107/S1600536810049123
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H26 O6'
_chemical_formula_moiety         'C24 H26 O6'
_chemical_formula_sum            'C24 H26 O6'
_chemical_formula_weight         410.47
_chemical_melting_point          452
_chemical_name_common            ?-mangostin
_chemical_name_systematic
;
1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9<i>H</i>-xanthen-9-one
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6818(3)
_cell_length_b                   9.53505(19)
_cell_length_c                   29.8893(6)
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.2341
_cell_measurement_theta_min      2.9545
_cell_volume                     4184.25(15)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini E'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13773
_diffrn_reflns_theta_full        69.946
_diffrn_reflns_theta_max         71.373
_diffrn_reflns_theta_min         4.221
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8745
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0003346
_refine_ls_shift/su_mean         0.0000331
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.08P)^2^ + 0.00P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.113
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                2812
_reflns_number_total             4032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2293.cif
_cod_data_source_block           I
_cod_original_cell_volume        4184.24(14)
_cod_original_sg_symbol_H-M      'P b c n '
_cod_database_code               2228456
_cod_database_fobs_code          2228456