Crystal, molecular structure and Hirshheld surface analysis of 5-hydroxy-3,6,7,8-tetramethoxyflavone
Aisa, Haji Akber; Izotova, Lidiya; Karimov, Abdurashid; Botirov, Erkin; Mamadrahimov, Azimjon; Ibragimov, Bahtiyar; Acta Crystallographica Section E 76 (2020) 1748–1751; doi:10.1107/S2056989020013596

data_2243627
_publ_section_title
;
 Crystal, molecular structure and Hirshheld surface analysis of
 5-hydroxy-3,6,7,8-tetramethoxyflavone
;
_journal_coeditor_code           ZN2001
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1748
_journal_page_last               1751
_journal_paper_doi               10.1107/S2056989020013596
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C19 H18 O7'
_chemical_formula_sum            'C19 H18 O7'
_chemical_formula_weight         358.33
_chemical_name_common            5-Hydroxy-3,6,7,8-tetramethoxyflavone
_chemical_name_systematic
;
5-Hydroxy-3,6,7,8-tetramethoxy-2-phenyl-4<i>H</i>-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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                92.481(7)
_cell_angle_beta                 91.984(7)
_cell_angle_gamma                94.253(6)
_cell_formula_units_Z            2
_cell_length_a                   5.0789(4)
_cell_length_b                   8.0801(6)
_cell_length_c                   20.8682(19)
_cell_measurement_reflns_used    1498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.9800
_cell_measurement_theta_min      5.4650
_cell_volume                     852.62(12)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Agilent Xcalibur, Ruby'
_diffrn_measurement_method       '/omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6484
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.070
_diffrn_reflns_theta_min         4.244
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro;  Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0902P)^2^+0.0534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                2408
_reflns_number_total             3458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2001sup1.cif
_cod_data_source_block           I
_cod_database_code               2243627
_cod_database_fobs_code          2243627
_shelx_hkl_checksum              32392
_shelx_res_checksum              6349