5,6,7,5'-Tetramethoxy-3',4'-methylenedioxyflavone monohydrate
Li, Hou-Jin; Zhou, Da-Lang; Xu, Ting-Juan; Lam, Chi-Keung; Lan, Wen-Jian; Acta Crystallographica Section E 68 (2012) o1390–; doi:10.1107/S1600536812015139

data_2234504
_publ_section_title
;
 5,6,7,5'-Tetramethoxy-3',4'-methylenedioxyflavone monohydrate
;
_journal_coeditor_code           BG2446
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1390
_journal_paper_doi               10.1107/S1600536812015139
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H18 O8, H2 O'
_chemical_formula_moiety         'C20 H18 O8, H2 O'
_chemical_formula_sum            'C20 H20 O9'
_chemical_formula_weight         404.36
_chemical_name_common
;
5,6,7,5'-Tetramethoxy-3',4'-methylenedioxyflavone monohydrate
;
_chemical_name_systematic
;
5,6,7-trimethoxy-2-(7-methoxy-1,3-dihydro-2-benzofuran-5-yl)-
4<i>H</i>-chromen-4-one monohydrate
;
_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                105.413(3)
_cell_angle_beta                 91.798(3)
_cell_angle_gamma                100.985(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3014(17)
_cell_length_b                   9.3146(17)
_cell_length_c                   11.009(2)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.999
_cell_measurement_theta_min      2.239
_cell_volume                     899.3(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6560
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.771661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0641P)^2^+0.3125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                2608
_reflns_number_total             3181
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2446.cif
_cod_data_source_block           I
_cod_database_code               2234504
_cod_database_fobs_code          2234504