Chains of edge-fused hydrogen-bonded <i>R</i>~3~^3^(22) rings in 5,3'-dihydroxy-3,6,7,4',5'-pentamethoxyflavone
G. Y. S. K. Swamy; K. Ravikumar; B. Sridhar; I. Mahender; K. V. N. S. Srinivas; Acta Crystallographica Section C 62 (2006) o495–o497; doi:10.1107/S0108270106023675

data_2015512
_publ_section_title
;
 Chains of edge-fused hydrogen-bonded <i>R</i>~3~^3^(22) rings in
 5,3'-dihydroxy-3,6,7,4',5'-pentamethoxyflavone
;
_journal_coeditor_code           OB3008
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o495
_journal_page_last               o497
_journal_paper_doi               10.1107/S0108270106023675
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H20 O9'
_chemical_formula_moiety         'C20 H20 O9'
_chemical_formula_sum            'C20 H20 O9'
_chemical_formula_weight         404.36
_chemical_name_common
;
5,3'-dihydroxy-3,6,7,4',5'-pentamethoxyflavone
;
_chemical_name_systematic
5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxy-4H-chromene-4-one
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.6210(10)
_cell_angle_beta                 83.1450(10)
_cell_angle_gamma                77.7600(10)
_cell_formula_units_Z            4
_cell_length_a                   7.5629(5)
_cell_length_b                   15.2199(9)
_cell_length_c                   17.6543(11)
_cell_measurement_reflns_used    5057
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.19
_cell_volume                     1859.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16152
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.4046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                6127
_reflns_number_total             8323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3008.cif
_cod_data_source_block           I
_cod_database_code               2015512
_cod_database_fobs_code          2015512