Design, synthesis, and antiviral activities of myricetin derivatives containing pyridazinone
Xing, Li; An, Youshan; Qin, Yishan; Xin, Hui; Deng, Tianyu; Meng, Kaini; Liu, Da; Xue, Wei; New Journal of Chemistry 48 (2024) 117–130; doi:10.1039/D3NJ04902G

data_7062993
_publ_section_title
;
 Design, synthesis, and antiviral activities of myricetin derivatives
 containing pyridazinone
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              117
_journal_page_last               130
_journal_paper_doi               10.1039/D3NJ04902G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C34 H35 N2 O10'
_chemical_formula_sum            'C34 H35 N2 O10'
_chemical_formula_weight         631.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-03-11 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.60
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.780(2)
_cell_length_b                   13.421(2)
_cell_length_c                   17.928(3)
_cell_measurement_reflns_used    6729
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      58.79
_cell_measurement_theta_min      3.47
_cell_volume                     3061.0(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.5297
_diffrn_reflns_av_unetI/netI     0.3533
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15612
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        58.786
_diffrn_reflns_theta_max         58.786
_diffrn_reflns_theta_min         3.474
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.2199
_refine_ls_R_factor_gt           0.1421
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3449
_refine_ls_wR_factor_ref         0.4020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2130
_reflns_number_total             4182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04902g2.cif
_cod_data_source_block           test_a_pl
_cod_database_code               7062993
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.829
_shelx_estimated_absorpt_t_min   0.718
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-H30
 2.1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C23(H23A,H23B), C21(H21A,H21B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C17(H17), C7(H7), C34(H34), C3(H3), C13(H13), C27(H27), C26(H26),
 C33(H33), C32(H32), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              52482
_olex2_submission_special_instructions 'No special instructions were received'