Anthelmintic flavonoids and other compounds from <i>Combretum glutinosum</i> Perr. ex DC (Combretaceae) leaves
Toklo, Placide M.; Yayi Ladekan, Eléonore; Linden, Anthony; Hounzangbe-Adote, Sylvie; Kouam, Siméon F.; Gbenou, Joachim D.; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621007841

data_2022412
_publ_section_title
;
 Anthelmintic flavonoids and other compounds from <i>Combretum
 glutinosum</i> Perr. ex DC (Combretaceae) leaves
;
_journal_coeditor_code           OV3154
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621007841
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C20 H20 O8'
_chemical_formula_moiety         'C20 H20 O8'
_chemical_formula_sum            'C20 H20 O8'
_chemical_formula_weight         388.36
_chemical_melting_point          466
_chemical_name_common            umuhengerin
_chemical_name_systematic
;
5-Hydroxy-6,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                89.5065(18)
_cell_angle_beta                 84.322(2)
_cell_angle_gamma                89.375(2)
_cell_formula_units_Z            4
_cell_length_a                   4.97902(15)
_cell_length_b                   18.5654(5)
_cell_length_c                   19.1368(3)
_cell_measurement_reflns_used    10239
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      78.1590
_cell_measurement_theta_min      3.3010
_cell_volume                     1760.12(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 'hybrid pixel area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle \k-geometry diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction XtaLAB Synergy dual radiation'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34916
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         3.312
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model (Coppens <i>et al</i>., 1965)
plus an empirical absorption correction using spherical harmonics
(<i>CrysAlis PRO</i>; Rigaku Oxford Diffraction, 2021)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.232
_refine_ls_extinction_coef       0.00064(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.9540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                5215
_reflns_number_total             6662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3154sup1.cif
_cod_data_source_block           2
_cod_database_code               2022412
_shelx_hkl_checksum              43673
_shelx_res_checksum              15384
_cod_database_fobs_code 2022412