Synthesis and evaluation of analogs of tetracyclic <i>Ganoderma</i> alkaloids as inhibitors of the enzyme α-glucosidase.
Cala Gomez, L. Javier; Calvo, Natalia L.; Salazar, Mario O.; Simonetti, Sebastian O.; Furlan, Ricardo L. E.; Bracca, Andrea B. J.; Kaufman, Teodoro S.; Organic & biomolecular chemistry 24 (2026) 1452–1467; doi:10.1039/d5ob01787d

data_7160998
_publ_section_title
;
 Synthesis and evaluation of analogs of tetracyclic <i>Ganoderma</i>
 alkaloids as inhibitors of the enzyme &#x3b1;-glucosidase.
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1452
_journal_page_last               1467
_journal_paper_doi               10.1039/d5ob01787d
_journal_volume                  24
_journal_year                    2026
_chemical_formula_moiety         'C17 H15 N O3'
_chemical_formula_sum            'C17 H15 N O3'
_chemical_formula_weight         281.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-11-10 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.8720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1853(2)
_cell_length_b                   17.5919(5)
_cell_length_c                   9.6213(3)
_cell_measurement_reflns_used    27566
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      26.4493
_cell_measurement_theta_min      2.3155
_cell_volume                     1302.92(6)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46326
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
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_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.832
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (Krause,SADABS-2016/2)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.980
_exptl_transmission_factor_min   0.980
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.264
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0561P)^2^+0.5318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2547
_reflns_number_total             2673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob01787d3.cif
_cod_data_source_block           NLC_043_C_2_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7160998
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              88369
_shelx_hkl_checksum              75775