Caloxanthone C: a pyranoxanthone from the stem bark of <i>Calophyllum soulattri</i>
Ee, Gwendoline Cheng Lian; Mah, Siau Hui; Kwong, Huey Chong; Teh, Soek Sin; Mohamed Tahir, Mohamed Ibrahim; Silong, Sidik; Acta Crystallographica Section E 67 (2011) o2607–o2608; doi:10.1107/S1600536811036294

data_2232060
_publ_section_title
;
 Caloxanthone C: a pyranoxanthone from the stem bark of <i>Calophyllum
 soulattri</i>
;
_journal_coeditor_code           SU2302
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2607
_journal_page_last               o2608
_journal_paper_doi               10.1107/S1600536811036294
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H22 O5'
_chemical_formula_moiety         'C23 H22 O5'
_chemical_formula_sum            'C23 H22 O5'
_chemical_formula_weight         378.42
_chemical_melting_point          189
_chemical_name_common            'Caloxanthone C'
_chemical_name_systematic
;
5,10-Dihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-
2-yl)pyrano[3,2-<i>b</i>]xanthen-6(2<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 93.181(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7013(3)
_cell_length_b                   15.8951(7)
_cell_length_c                   17.3891(7)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    150
_cell_measurement_theta_max      4
_cell_measurement_theta_min      71
_cell_volume                     1849.40(14)
_computing_cell_refinement       'CrysAlis RED (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 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.023
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10133
_diffrn_reflns_theta_full        67.324
_diffrn_reflns_theta_max         70.868
_diffrn_reflns_theta_min         3.770
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       27(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0002304
_refine_ls_shift/su_mean         0.0000197
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 2.61P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1700
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                3048
_reflns_number_total             3503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2302.cif
_cod_data_source_block           I
_cod_original_cell_volume        1849.39(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232060
_cod_database_fobs_code          2232060