About: Crystal formy of semisynthetic ergot alkaloid terguride

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea. Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea. (en)
Title	Crystal formy of semisynthetic ergot alkaloid terguride Crystal formy of semisynthetic ergot alkaloid terguride (en)
skos:prefLabel	Crystal formy of semisynthetic ergot alkaloid terguride Crystal formy of semisynthetic ergot alkaloid terguride (en)
skos:notation	RIV/60461373:22310/02:00006451!RIV/2004/MSM/223104/N
http://linked.open.../vavai/riv/strany	479-489
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM 223100002)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Böhm, Stanislav Hušák, Michal Kratochvíl, Bohumil
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	641940
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/02:00006451
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Indole alkaloids; ergot alkaloids; terguride; crystal forms; X-ray crystal structure; conformation analysis; polymorphism; ab initio calculations. (en)
http://linked.open.../riv/klicoveSlovo	conformation analysis polymorphism ergot alkaloids ab initio calculations. crystal forms terguride Indole alkaloids X-ray crystal structure
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[9B9415811545]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	67
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Císařová, Ivana Kratochvíl, Bohumil Cvak, Ladislav Hušák, Michal Jegorov, Alexandr
http://linked.open...n/vavai/riv/zamer	http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20223100002
issn	0010-0765
number of pages	11 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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