Exploring the synthesis of aminal guanidine-based molecules: synthesis of cernumidine and analogues, and survey of its anti-inflammatory activity
Rippel, Rafael; Leitão, Flávia; Georgieva, Miglena K.; Mamede, Rafael; Gomes, Clara S. B.; Roma-Rodrigues, Catarina; Fernandes, Alexandra R.; Lourenço, Ana; Ferreira, Luísa M.; Branco, Paula S.; New Journal of Chemistry 48 (2024) 5247–5257; doi:10.1039/D3NJ05406C

data_7063057
_publ_section_title
;
 Exploring the synthesis of aminal guanidine-based molecules: synthesis of
 cernumidine and analogues, and survey of its anti-inflammatory activity
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5247
_journal_page_last               5257
_journal_paper_doi               10.1039/D3NJ05406C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C18 H23 F N2 O3'
_chemical_formula_sum            'C18 H23 F N2 O3'
_chemical_formula_weight         334.38
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-09 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   26.659(2)
_cell_measurement_reflns_used    5653
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    Mercury
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            189962
_diffrn_reflns_point_group_measured_fraction_full 0.989
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_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7446
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3947
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0916
_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^)+(0.1334P)^2^+6.1247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2186
_reflns_number_total             3947
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7063057--7063058.cif.'
_cod_original_cell_volume        7479.0(10)
_cod_database_code               7063057
_shelx_shelxl_version_number     2019/3
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_shelx_res_checksum              91766
_shelx_hkl_checksum              38870
_shelx_fab_checksum              61862