{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T18:42:13Z","timestamp":1785436933698,"version":"3.56.0"},"reference-count":36,"publisher":"International Union of Crystallography (IUCr)","issue":"11","license":[{"start":{"date-parts":[[2024,10,22]],"date-time":"2024-10-22T00:00:00Z","timestamp":1729555200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"},{"start":{"date-parts":[[2024,10,22]],"date-time":"2024-10-22T00:00:00Z","timestamp":1729555200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"}],"funder":[{"name":"Vission Group of Science and Technology","award":["GRD319"],"award-info":[{"award-number":["GRD319"]}]}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr E Cryst Commun","Acta Cryst E","Acta Cryst Sect E","Acta Crystallogr E","Acta Crystallogr Sect E","Acta Cryst E Cryst Commun","Acta Cryst Sect E Cryst Commun"],"accepted":{"date-parts":[[2024,10,11]]},"published-print":{"date-parts":[[2024,11,1]]},"abstract":"<jats:p>\n                    In the title compound, C\n                    <jats:sub>25<\/jats:sub>\n                    H\n                    <jats:sub>17<\/jats:sub>\n                    NO\n                    <jats:sub>3<\/jats:sub>\n                    , the torsion angle associated with the phenyl benzoate group is \u2212173.7\u2005(2)\u00b0 and that for the benzyloxy group is \u2212174.8\u2005(2)\u00b0 establishing an\n                    <jats:italic>anti<\/jats:italic>\n                    -type conformation. The dihedral angles between the ten-membered cyanonaphthalene ring and the aromatic ring of the phenyl benzoate and the benzyloxy fragments are 40.70\u2005(10) and 87.51\u2005(11)\u00b0, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benzyloxy fragments is 72.30\u2005(13)\u00b0. In the crystal, the molecules are linked by weak C\u2014H...O interactions forming\n                    <jats:italic>S<\/jats:italic>\n                    (4) chains propagating parallel to [010]. The packing is consolidated by three C\u2014H...\u03c0 interactions and two \u03c0\u2013\u03c0 stacking interactions between the aromatic rings of naphthalene and phenyl benzoate with centroid-to-centroid distances of 3.9698\u2005(15) and 3.8568\u2005(15)\u2005\u00c5, respectively. Intermolecular interactions were quantified using Hirshfeld surface analysis. The molecular structure was further optimized by density functional theory (DFT) at the B3LYP\/6\u2013311+ G(d,p) level, revealing that the energy gap between HOMO and LUMO is 3.17\u2005eV. Molecular docking studies were carried out for the title compound as a ligand and SARS-Covid-2(PDB ID:7QF0) protein as a receptor giving a binding affinity of \u22129.5 kcal mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    .\n                  <\/jats:p>","DOI":"10.1107\/s2056989024009964","type":"journal-article","created":{"date-parts":[[2024,10,15]],"date-time":"2024-10-15T05:17:34Z","timestamp":1728969454000},"page":"1180-1185","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":2,"title":["Crystal structure, Hirshfeld surface analysis, and DFT and molecular docking studies of 6-cyanonaphthalen-2-yl 4-(benzyloxy)benzoate"],"prefix":"10.1107","volume":"80","author":[{"given":"Mahadevaiah","family":"Harish Kumar","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/012bxv356","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shivakumar","family":"Santhosh Kumar","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02j63m808","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hirehalli Chikkegowda","family":"Devarajegowda","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/012bxv356","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hosapalya Thimmaiah","family":"Srinivasa","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/01qdav448","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bandrehalli Siddagangaiah","family":"Palakshamurthy","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02j63m808","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2024,10,22]]},"reference":[{"key":"wm5736_bb1","doi-asserted-by":"crossref","first-page":"275","DOI":"10.2147\/DDDT.S184965","volume":"13","author":"Ashraf","year":"2019","journal-title":"Drug. 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