5,8-Dihy-droxy-2,2-dimethyl-12-(3-methyl-but-2-en-yl)pyrano[3,2-<i>b</i>]xanthen-6-one (brasixanthone B).
Binti Seruji, Nurr Maria Ulfa; Rosli, Mohd Mustaqim; Jong, Vivien Yi Mian; Karunakaran, Thiruventhan; Lizazman, Mas Atikah; Marlina, Anita; Binti Halid, Yanti Yana; IUCrData 8 (2023) x221198–; doi:10.1107/S2414314622011981

data_1569781
_publ_section_title
;
 5,8-Dihy-droxy-2,2-dimethyl-12-(3-methyl-but-2-en-yl)pyrano[3,2-<i>b</i>]xanthen-6-one
 (brasixanthone B).
;
_journal_coeditor_code           PK4037
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x221198
_journal_paper_doi               10.1107/S2414314622011981
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C23 H22 O5'
_chemical_formula_moiety         'C23 H22 O5'
_chemical_formula_sum            'C23 H22 O5'
_chemical_formula_weight         378.40
_chemical_name_common
;
Brasixanthone B
;
_chemical_name_systematic
5,8-Dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-<i>b</i>]xanthen-6-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.576(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.071(3)
_cell_length_b                   10.458(3)
_cell_length_c                   13.358(3)
_cell_measurement_reflns_used    2238
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.995
_cell_measurement_theta_min      2.17
_cell_volume                     1825.9(8)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            39924
_diffrn_reflns_theta_full        22.498
_diffrn_reflns_theta_max         22.498
_diffrn_reflns_theta_min         2.169
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.7730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       Block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.305
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+0.0299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                1409
_reflns_number_total             2381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569781
_shelx_hkl_checksum              69950
_shelx_res_checksum              34192