5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4<i>H</i>-chromen-4-one monohydrate
Mohammad, Akhtar; Anis, Itrat; McKee, Vickie; Frese, Josef W. A.; Shah, Muhammad Raza; Acta Crystallographica Section E 66 (2010) o2716–o2717; doi:10.1107/S1600536810039012

data_2227941
_publ_section_title
;
 5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4<i>H</i>-chromen-4-one
 monohydrate
;
_journal_coeditor_code           RK2231
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2716
_journal_page_last               o2717
_journal_paper_doi               10.1107/S1600536810039012
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H16 O7, H2 O'
_chemical_formula_moiety         'C18 H16 O7, H2 O'
_chemical_formula_sum            'C18 H18 O8'
_chemical_formula_weight         362.32
_chemical_name_systematic
;
5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4<i>H</i>-chromen-4-one
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.298(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.869(4)
_cell_length_b                   6.8126(15)
_cell_length_c                   24.424(5)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      2.61
_cell_volume                     3305.2(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    '<i>SIR2004</i> (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14127
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0597P)^2^+1.2286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                2072
_reflns_number_total             3400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2231.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227941
_cod_database_fobs_code          2227941