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2-(1-Adamantyl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)aminomethyl]phenyl}ethanone

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dc.title 2-(1-Adamantyl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)aminomethyl]phenyl}ethanone en
dc.contributor.author Rouchal, Michal
dc.contributor.author Nečas, Marek
dc.contributor.author Carvalho, F. P de
dc.contributor.author Vícha, Robert
dc.relation.ispartof Acta Crystallographica Section E: Structure Reports Online
dc.identifier.issn 1600-5368 OCLC, Ulrich, Sherpa/RoMEO, JCR
dc.date.issued 2009
utb.relation.volume 65
utb.relation.issue 2
dc.citation.spage 298
dc.citation.epage 299
dc.type article
dc.language.iso en
dc.publisher Wiley-Blackwell Munksgaard en
dc.identifier.doi 10.1107/S160053680900052X
dc.relation.uri http://scripts.iucr.org/cgi-bin/paper?S160053680900052X
dc.subject α-adamantyl cs
dc.subject purin cs
dc.subject RTG rozptyl cs
dc.subject monokrystal cs
dc.subject purine en
dc.subject x-ray difraction en
dc.subject single crystal en
dc.subject α-adamantyl en
dc.description.abstract Struktura titulní látky zahrnuje dvě krystalograficky nezávislé molekuly mírně odlišné ve všech geometrických parametrech. Obě obsahují v podstatě planární benzenový a purinový kruh s dihedrálními úhly 76.44 (6) a 82.39 (6)°. Molekuly obsahují adamantanový skelet tvořený třemi kondenzovanými cyklohexanovými kruhy v klasické židličkové konformaci s valenčními úhly v rozmezí 108,7 (2)?110,6 (2)°. Rovina karbonylu a benzenového kruhu svírá dihedrální úhel v jednotlivých konformerech 6.43 (9) a 0.64 (8)°. Krystalová struktura je stabilizována vodíkovými vazbami N?H???N, které spojují sousední molekuly v diemery a dalšími nevazebnými interakcemi typu C?H???Cl. cs
dc.description.abstract The structure of the title compound, C27H32ClN5O, consists of two crystallographically independent conformers differing slightly in all geometric parameters. Both contain nearly planar purine and benzene ring systems [maximum deviations of 0.046 (3) and 0.005 (2) ?, respectively], the dihedral angles between them being 76.44 (6) and 82.39 (6)°, and an adamantane cage consisting of three fused cyclohexane rings in almost ideal chair conformations, with C?C?C angles in the range 108.7 (2)?110.6 (2)°. The carbonyl plane and the benzene ring are almost coplanar [dihedral angles of 6.43 (9) and 0.64 (8)° in the two conformers]. The crystal structure is stabilized by intermolecular N?H???N interactions that link adjacent molecules into dimers and by some non-bonding contacts of the C?H???Cl type. en
utb.faculty Faculty of Technology
dc.identifier.uri http://hdl.handle.net/10563/1001027
utb.identifier.rivid RIV/70883521:28110/09:63508181
utb.identifier.obdid 43861174
utb.identifier.scopus 2-s2.0-60349094162
utb.identifier.wok 000263040700172
utb.source j-riv
dc.rights.access openAccess
utb.contributor.internalauthor Rouchal, Michal
utb.contributor.internalauthor Carvalho, F. P de
utb.contributor.internalauthor Vícha, Robert
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