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STRUKTURNA I CLP ANALIZA 3-[(4-BROMOFENIL)METIL]-1,3-DIAZASPIRO[4.4]NONAN-2,4-DIONA
STRUCTURAL AND CLP ANALYSIS OF 3-[(4-BROMOPHENYL)METHYL]- 1,3-DIAZASPIRO[4.4]NONANE-2,4-DIONE
dc.creator | Lazić, Anita | |
dc.creator | Trišović, Nemanja | |
dc.creator | Radovanović, Lidija | |
dc.creator | Vitnik, Željko | |
dc.creator | Vitnik, Vesna | |
dc.creator | Rogan, Jelena | |
dc.creator | Poleti, Dejan | |
dc.creator | Ušćumlić, Gordana | |
dc.date.accessioned | 2023-10-19T10:58:32Z | |
dc.date.available | 2023-10-19T10:58:32Z | |
dc.date.issued | 2016 | |
dc.identifier.isbn | 978-86-912959-3-6 | |
dc.identifier.uri | http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6697 | |
dc.description.abstract | Analiza strukturnih svojstava novih jedinjenja koja sadrže čvrsto jezgro i višestruke donorske i akceptorske atome može da doprinese boljem razumevanju uzajamnog dejstva nekovalentnih interakcija u izgradnji mogućih supramolekulskih arhitektura. U tom cilju sintetisana je serija novih derivata ciklopentan-5-spirohidantoina i određena je njihova kristalna struktura. U ovom radu opisana je i diskutovana kristalna struktura (3-[(4-bromofenil)metil]-1,3-diazaspiro[4.4]nonan-2,4-diona (slike 1 i 2). Jedinjenje kristališe u centrosimetričnoj, monokliničnoj prostornoj grupi P21/n sa jednim molekulom u asimetričnoj jedinici. Detaljna analiza kristalnog pakovanja ukazala je na postojanje uobičajenih N–H···O vodoničnih veza, kao i na pojavu C–H···O, C–H···π i C–H···Br interakcija. Takođe, nađeni su i kratki kontakti tipa C–Br···O=C. Doprinosi ovih interakcija u izgradnji kristalnog pakovanja kvantifikovani su na osnovu izračunavanja metodom Coulomb–London–Pauli (CLP) [1]. U sprezi sa pregledom kristalnih struktura derivata hidantoina u Kembričkoj bazi kristalnih struktura, razmatranje energije interakcija različitih parova molekula omogućiće utvrđivanje zavisnosti između njihove molekulske i kristalne strukture. | sr |
dc.description.abstract | The analysis of structural features of new compounds comprising a rigid core with multiple donor and acceptor atoms can enhance our understanding of the interplay between noncovalent interactions in building possible supramolecular assemblies. In this respect, a series of new cyclopentane-5-spirohydantoin derivatives has been synthesized and their crystal structures have been investigated (Figs. 1 and 2). Herein, the crystal structure of 3- [(4-bromophenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is described and discussed. The compound crystallizes in the monoclinic, centrosymmetric space group P21/n with one molecule in the asymmetric unit. A detailed analysis of the crystal packing revealed the presence of usual N–H···O hydrogen bonds along with C–H···O, C–H···π and C–H···Br interactions. Furthermore, a short C–Br···O=C contact also contributed to the crystal packing. The stabilizing–destabilizing role of these interactions in terms of favorable energetic was quantified using the Coulomb–London–Pauli (CLP) method [1]. Supported with a survey of crystal structures containing the hydantoin moiety in the Cambridge Structural Database, the decomposition of the interaction energies obtained for different molecular pairs will provide a base for the evaluation of the relationships between molecular and crystal structure of hydantoin derivatives. | sr |
dc.language.iso | sr | sr |
dc.publisher | Beograd : Srpsko kristalografsko društvo | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS// | |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Izvodi radova / XXIII konferencija Srpskog kristalografskog društva, Andrevlje, 9-11. jun 2016 | sr |
dc.title | STRUKTURNA I CLP ANALIZA 3-[(4-BROMOFENIL)METIL]-1,3-DIAZASPIRO[4.4]NONAN-2,4-DIONA | sr |
dc.title | STRUCTURAL AND CLP ANALYSIS OF 3-[(4-BROMOPHENYL)METHYL]- 1,3-DIAZASPIRO[4.4]NONANE-2,4-DIONE | sr |
dc.type | conferenceObject | sr |
dc.rights.license | BY | sr |
dc.citation.epage | 87 | |
dc.citation.spage | 86 | |
dc.identifier.fulltext | http://TechnoRep.tmf.bg.ac.rs/bitstream/id/18116/bitstream_18116.pdf | |
dc.identifier.rcub | https://hdl.handle.net/21.15107/rcub_technorep_6697 | |
dc.type.version | publishedVersion | sr |