Myrtinols A–F: New Anti-Inflammatory Peltogynoid Flavonoid Derivatives from the Leaves of Australian Indigenous Plant Backhousia myrtifolia
Mathew, Shintu; Zhang, Kenneth; Zhou, Xian; Münch, Gerald; Bodkin, Francis; Li, Feng; Raju, Ritesh; Molecules 28 (2023) 2160–; doi:10.3390/molecules28052160

data_1568607
_publ_section_title
;
 Myrtinols A--F: New Anti-Inflammatory Peltogynoid Flavonoid Derivatives
 from the Leaves of Australian Indigenous Plant Backhousia myrtifolia
;
_journal_issue                   5
_journal_name_full               Molecules
_journal_page_first              2160
_journal_paper_doi               10.3390/molecules28052160
_journal_volume                  28
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H22 O7'
_chemical_formula_sum            'C20 H21 O7'
_chemical_formula_weight         373.37
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                84.56(3)
_cell_angle_beta                 81.25(3)
_cell_angle_gamma                76.39(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7800(18)
_cell_length_b                   8.9200(18)
_cell_length_c                   11.620(2)
_cell_measurement_reflns_used    20891
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.601
_cell_measurement_theta_min      1.776
_cell_volume                     872.6(3)
_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      100.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'MX1 Australian Synchrotron'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20884
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.601
_diffrn_reflns_theta_min         1.776
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details
;
 Flack x determined using 3184 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6838
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0626P)^2^+0.2926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                6782
_reflns_number_total             6838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            BMCompound2.cif
_cod_data_source_block           check1_a
_cod_database_code               1568607
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3A), C9A(H9A), C2(H2), C10A(H10A)
2.b Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C7'(H7'A,H7'B), C14A(H14A,H14B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C2'(H2'), C4A(H4AA), C8(H8), C15A(H15A)
2.d Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC), C19A(H19D,H19E,H19F), C8A(H8AA,H8AB,H8AC), C20A(H20D,
 H20E,H20F), C19B(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C20B(H20A,H20B,H20C),
 C8B(H8BA,H8BB,H8BC)
2.e Idealised tetrahedral OH refined as rotating group:
 O7B(H7B), O1B(H1B), O7(H7), O3(H3)
;
_shelx_res_checksum              78806
_shelx_hkl_checksum              64993
_olex2_submission_special_instructions 'No special instructions were received'