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Crystallographic analysis revealed that BFS crystallizes in the monoclinic space group\n                    <jats:italic>P<\/jats:italic>\n                    2\n                    <jats:sub>1<\/jats:sub>\n                    \/\n                    <jats:italic>n<\/jats:italic>\n                    , with its structure stabilized by covalent bonding, torsional flexibility and hydrogen bonding. Efficient packing and symmetry interactions balance density and stability. Theoretical calculations, using molecular mechanics, semi-empirical methods and density functional theory (DFT), with functionals such as M06-2X-D3, M08-HX-D3, CAM-B3LYP-D3 and B97D3, confirmed that BFS adopts a compact geometry stabilized by intramolecular hydrogen bonds, consistent with spectroscopic measurements. Gravimetric analysis was used to estimate the solubility of BFS in water at room temperature.\n                  <\/jats:p>","DOI":"10.1107\/s2053229625001299","type":"journal-article","created":{"date-parts":[[2025,2,17]],"date-time":"2025-02-17T10:47:23Z","timestamp":1739789243000},"page":"156-164","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":4,"title":["Synthesis, crystal structure elucidation, theoretical characterization and thermochemistry analysis of the potential anticancer drug BFS"],"prefix":"10.1107","volume":"81","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8734-0953","authenticated-orcid":true,"given":"Marta","family":"Hoelm","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/05cq64r17","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kinga","family":"Wzgarda-Raj","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/05cq64r17","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0263-7120","authenticated-orcid":true,"given":"Zdzislaw","family":"Kinart","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/05cq64r17","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7654-3162","authenticated-orcid":true,"given":"Bartlomiej","family":"Kost","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/05e4zna08","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marek","family":"Brzezinski","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/05e4zna08","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paulina","family":"Staniec","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/05cq64r17","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2025,2,19]]},"reference":[{"key":"dg3069_bb1","doi-asserted-by":"crossref","first-page":"112591","DOI":"10.1016\/j.comptc.2019.112591","volume":"1167","author":"Adamiak","year":"2019","journal-title":"Comput. 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