3,5,3'-Trihydroxy-4'-methoxy-7-(3-methylbut-2-enyloxy)flavone
Zhu, Sheng-Hua; Liu, Shao-Qian; Acta Crystallographica Section E 67 (2011) o661–; doi:10.1107/S1600536811005393

data_2229420
_publ_section_title
;
 3,5,3'-Trihydroxy-4'-methoxy-7-(3-methylbut-2-enyloxy)flavone
;
_journal_coeditor_code           JH2258
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o661
_journal_paper_doi               10.1107/S1600536811005393
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H20 O7'
_chemical_formula_moiety         'C21 H20 O7'
_chemical_formula_sum            'C21 H20 O7'
_chemical_formula_weight         384.37
_chemical_name_common
;
3,5,3'-Trihydroxy-4'-methoxy-7-(3-methylbut-2-enyloxy)flavone
;
_chemical_name_systematic
;
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3-methylbut-2-en-1-
yl)oxy]chromen-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.371(2)
_cell_angle_beta                 83.519(3)
_cell_angle_gamma                78.806(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4073(18)
_cell_length_b                   9.0343(19)
_cell_length_c                   12.489(3)
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     911.7(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8186
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0437P)^2^+0.4019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                3126
_reflns_number_total             4103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2258.cif
_cod_data_source_block           I
_cod_original_cell_volume        911.7(3)
_cod_database_code               2229420
_cod_database_fobs_code          2229420