Trimorphic forms of 5-fluorocytosine–gentisic acid with enhanced hydration stability
Kanagavel, Manimurugan; Nechipadappu, Sunil Kumar; CrystEngComm 25 (2023) 4199–4212; doi:10.1039/D3CE00450C

data_7247003
_publ_section_title
;
 Trimorphic forms of 5-fluorocytosine--gentisic acid with enhanced
 hydration stability
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4199
_journal_page_last               4212
_journal_paper_doi               10.1039/D3CE00450C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C7 H6 O4, C4 H4 F N3 O'
_chemical_formula_sum            'C11 H10 F N3 O5'
_chemical_formula_weight         283.22
_chemical_name_common            'FLUCYTOSINE-GENTISIC ACID form II'
_chemical_name_systematic        'FLUCYTOSINE-GENTISIC ACID form II'
_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   mixed
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_audit_update_record
;
2023-04-13 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III'
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_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_density_diffrn    1.558
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.2689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2048
_reflns_number_total             3691
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           5FC-GEA_FII
_cod_depositor_comments
'Adding full bibliography for 7247002--7247004.cif.'
_cod_original_cell_volume        1207.8(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247003
_shelx_shelxl_version_number     2018/3
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_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              10720
_shelx_hkl_checksum              61768