Isolation and comprehensive characterization of a bioactive compound from Garcinia nervosa: single-crystal X-ray diffraction, antioxidant, protein-binding, and chemosensing studies
Uzma,; Parveen, Mehtab; Fatima, Sabiha; Kumar, Avadhesh; Azeem, Mohammad; Siddiqui, Masooma; Alam, Mahboob; RSC Advances 15 (2025) 38916–38932; doi:10.1039/D5RA04922A

data_7251055
_publ_section_title
;
 Isolation and comprehensive characterization of a bioactive compound from
 Garcinia nervosa: single-crystal X-ray diffraction, antioxidant,
 protein-binding, and chemosensing studies
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              38916
_journal_page_last               38932
_journal_paper_doi               10.1039/D5RA04922A
_journal_volume                  15
_journal_year                    2025
_chemical_compound_source        'Garcinia nervosa'
_chemical_formula_sum            'C14 H18 O10'
_chemical_formula_weight         346.28
_chemical_melting_point          510.15
_chemical_name_common            chromen-6(2H)-one
_chemical_name_systematic
'3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]iso chromen-6(2H)-one'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-27 deposited with the CCDC.	2025-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4995(5)
_cell_length_b                   13.933(2)
_cell_length_c                   14.2792(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1492.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21880
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.332
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    0.133
_exptl_crystal_colour            'White crystals'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       'prismatic morphology'
_exptl_crystal_F_000             728
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(5)
_refine_ls_extinction_coef       0.0106(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0386P)^2^+0.1947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                2701
_reflns_number_total             3232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra04922a2.cif
_cod_data_source_block           lo-se
_cod_database_code               7251055
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52679