5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4<i>H</i>-chromen-4-one
Adizov, Shahobiddin M.; Mukhamathanova, Rimma F.; Turgunov, Kambarali K.; Sham'yanov, Ildar D.; Tashkhodjaev, Bakhodir; Acta Crystallographica Section E 69 (2013) o578–; doi:10.1107/S1600536813007381

data_2237743
_publ_section_title
;
 5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4<i>H</i>-chromen-4-one
;
_journal_coeditor_code           ZP2001
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o578
_journal_paper_doi               10.1107/S1600536813007381
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H16 O8'
_chemical_formula_moiety         'C18 H16 O8'
_chemical_formula_sum            'C18 H16 O8'
_chemical_formula_weight         360.31
_chemical_melting_point          517.0(10)
_chemical_name_common
;
5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone
;
_chemical_name_systematic
5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4<i>H</i>-chromen-4-one
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 103.310(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5837(6)
_cell_length_b                   4.4677(3)
_cell_length_c                   15.5521(8)
_cell_measurement_reflns_used    1516
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      75.1336
_cell_measurement_theta_min      3.9241
_cell_volume                     783.24(8)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP in sHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2540
_diffrn_reflns_theta_full        71.95
_diffrn_reflns_theta_max         71.95
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8127
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.188
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         1841
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.1369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                1632
_reflns_number_total             1841
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zp2001.cif
_cod_data_source_block           I
_cod_original_cell_volume        783.23(8)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2237743
_cod_database_fobs_code          2237743