4-Hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxo-2<i>H</i>-chromen-3-yl)(4-oxo-4<i>H</i>-chromen-3-yl)methyl]-6,7-dimethyl-2<i>H</i>-chromen-2-one
Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2859–o2860; doi:10.1107/S1600536810041231

data_2227970
_publ_section_title
;
 4-Hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxo-2<i>H</i>-chromen-3-yl)(4-oxo-4<i>H</i>-chromen-3-yl)methyl]-6,7-dimethyl-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           RZ2499
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2859
_journal_page_last               o2860
_journal_paper_doi               10.1107/S1600536810041231
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H24 O8'
_chemical_formula_moiety         'C32 H24 O8'
_chemical_formula_sum            'C32 H24 O8'
_chemical_formula_weight         536.51
_chemical_name_systematic
;
4-Hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxo-2<i>H</i>-chromen-3-yl)(4-oxo-
4<i>H</i>-chromen-3-yl)methyl]-6,7-dimethyl-2<i>H</i>-chromen-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.480(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6418(12)
_cell_length_b                   10.5878(9)
_cell_length_c                   21.2316(15)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.71
_cell_measurement_theta_min      3.24
_cell_volume                     2557.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37636
_diffrn_reflns_theta_full        33.75
_diffrn_reflns_theta_max         33.75
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.9458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10128
_refine_ls_number_restraints     1102
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.7344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                7464
_reflns_number_total             10128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz2499.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227970
_cod_database_fobs_code          2227970