Crystal structures of the flavonoid Oroxylin A and the regioisomers Negletein and Wogonin
De Grano, Ruel Valerio Robles; Vashchenko, Elena V.; Nisar, Madiha; Sung, Herman H.-Y.; Vashchenko, Valerii V.; Williams, Ian D.; Acta Crystallographica Section C 76 (2020) 490–499; doi:10.1107/S2053229620005550

data_2022143
_publ_section_title
;
 Crystal structures of the flavonoid Oroxylin A and the regioisomers
 Negletein and Wogonin
;
_journal_coeditor_code           WP3006
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              490
_journal_page_last               499
_journal_paper_doi               10.1107/S2053229620005550
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C16 H12 O5, 1.25H2 O'
_chemical_formula_moiety         'C16 H12 O5, 1.25(H2 O)'
_chemical_formula_sum            'C16 H14.5 O6.25'
_chemical_formula_weight         306.78
_chemical_name_systematic
;
5,7-Dihydroxy-8-methoxy-2-phenyl-4<i>H</i>-chromen-4-one 1.25-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.5918(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.39382(9)
_cell_length_b                   18.7848(3)
_cell_length_c                   16.8308(3)
_cell_measurement_reflns_used    4183
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.2480
_cell_measurement_theta_min      3.5260
_cell_volume                     1379.98(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7256
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         7.092
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0532P)^2^+0.6430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2173
_reflns_number_total             2416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wp3006sup1.cif
_cod_data_source_block           val3h
_cod_original_cell_volume        1379.98(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H14.50 O6.25'
_cod_database_code               2022143
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.953
_shelx_hkl_checksum              2025
_shelx_res_checksum              42378
_cod_database_fobs_code 2022143