3,5,7-Triacetoxy-2-(3,4-diacetoxyphenyl)-4<i>H</i>-1-benzopyran-4-one
Moriguchi, Tetsuji; Sakao, Kozue; Hou, De-Xing; Yoza, Kenji; IUCrData 1 (2016) x160028–; doi:10.1107/S2414314616000286

data_1542492
_publ_section_title
;
 3,5,7-Triacetoxy-2-(3,4-diacetoxyphenyl)-4<i>H</i>-1-benzopyran-4-one
;
_journal_coeditor_code           ZS2360
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160028
_journal_paper_doi               10.1107/S2414314616000286
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C25 H20 O12'
_chemical_formula_moiety         'C25 H20 O12'
_chemical_formula_sum            'C25 H20 O12'
_chemical_formula_weight         512.41
_chemical_melting_point_gt       465
_chemical_melting_point_lt       467
_chemical_name_systematic
3,5,7-Triacetoxy-2-(3,4-diacetoxyphenyl)-4<i>H</i>-1-benzopyran-4-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.944(6)
_cell_length_b                   9.316(3)
_cell_length_c                   24.309(7)
_cell_measurement_reflns_used    25664
_cell_measurement_temperature    90
_cell_measurement_theta_max      19.91
_cell_measurement_theta_min      1.68
_cell_volume                     4743(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42484
_diffrn_reflns_theta_full        24.977
_diffrn_reflns_theta_max         24.977
_diffrn_reflns_theta_min         1.675
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     775
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+6.2477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                3329
_reflns_number_total             4165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2360sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542492.cif.'
_cod_database_code               1542492
_cod_database_fobs_code          1542492
_shelx_hkl_checksum              55956
_shelx_res_checksum              97129