Santal monohydrate, an isoflavone isolated from <i>Wyethia mollis</i>
Knight, Kyle S.; Smith, Cole T.; Waddell, Thomas G.; Noll, Bruce; Acta Crystallographica Section E 70 (2014) o267–; doi:10.1107/S1600536814002670

data_2239421
_publ_section_title
;
 Santal monohydrate, an isoflavone isolated from <i>Wyethia mollis</i>
;
_journal_coeditor_code           CV5443
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o267
_journal_paper_doi               10.1107/S1600536814002670
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H12 O6, H2 O'
_chemical_formula_moiety         'C16 H12 O6, H2 O'
_chemical_formula_sum            'C16 H14 O7'
_chemical_formula_weight         318.2745
_chemical_name_common
;
Santal monohydrate
;
_chemical_name_systematic
;
3-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4<i>H</i>-chromen-4-one
monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.494(3)
_cell_length_b                   13.082(3)
_cell_length_c                   6.6008(12)
_cell_measurement_reflns_used    2745
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.7476
_cell_measurement_theta_min      2.4696
_cell_volume                     1424.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8545
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_min         2.470
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.5177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2002
_reflns_number_total             2478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5443sup1.cif
_cod_data_source_block           I
_cod_database_code               2239421
_cod_database_fobs_code          2239421
_shelx_hkl_checksum              20808
_shelx_res_checksum              69255