12-Acetyl-6-hydroxy-3,3,9,9-tetramethylfuro[3,4-<i>b</i>]pyrano[3,2-<i>h</i>]xanthene-7,11(3<i>H</i>,9<i>H</i>)-dione
Ee, Gwendoline Cheng Lian; Teo, Siow Hwa; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Silong, Sidik; Acta Crystallographica Section E 66 (2010) o3331–o3332; doi:10.1107/S1600536810048592

data_2228448
_publ_section_title
;
 12-Acetyl-6-hydroxy-3,3,9,9-tetramethylfuro[3,4-<i>b</i>]pyrano[3,2-<i>h</i>]xanthene-7,11(3<i>H</i>,9<i>H</i>)-dione
;
_journal_coeditor_code           KP2279
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3331
_journal_page_last               o3332
_journal_paper_doi               10.1107/S1600536810048592
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H20 O7'
_chemical_formula_moiety         'C24 H20 O7'
_chemical_formula_sum            'C24 H20 O7'
_chemical_formula_weight         420.42
_chemical_melting_point          189
_chemical_name_common            'Artonol B'
_chemical_name_systematic
;
12-Acetyl-6-hydroxy-3,3,9,9-tetramethylfuro[3,4-<i>b</i>]pyrano[3,2-
<i>h</i>]xanthene-7,11(3<i>H</i>,9<i>H</i>)-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90
_cell_angle_beta                 96.318(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.511(2)
_cell_length_b                   5.3275(2)
_cell_length_c                   20.0218(8)
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    150
_cell_measurement_theta_max      3.4694
_cell_measurement_theta_min      71.9650
_cell_volume                     3870.8(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.018
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17338
_diffrn_reflns_theta_full        72.111
_diffrn_reflns_theta_max         72.111
_diffrn_reflns_theta_min         4.444
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0002873
_refine_ls_shift/su_mean         0.0000212
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F^2^) + (0.07P)^2^ + 3.68P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1102
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                3383
_reflns_number_total             3813
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            kp2279.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228448
_cod_database_fobs_code          2228448