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Statements

Subject Item
n2:RIV%2F60461373%3A22310%2F02%3A00006451%21RIV%2F2004%2FMSM%2F223104%2FN
rdf:type
n9:Vysledek skos:Concept
dcterms: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.
dcterms:title
Crystal formy of semisynthetic ergot alkaloid terguride Crystal formy of semisynthetic ergot alkaloid terguride
skos:prefLabel
Crystal formy of semisynthetic ergot alkaloid terguride Crystal formy of semisynthetic ergot alkaloid terguride
skos:notation
RIV/60461373:22310/02:00006451!RIV/2004/MSM/223104/N
n3:strany
479-489
n3:aktivita
n17:Z
n3:aktivity
Z(MSM 223100002)
n3:cisloPeriodika
4
n3:dodaniDat
n7:2004
n3:domaciTvurceVysledku
n4:8582254 n4:4264533 n4:5067170
n3:druhVysledku
n18:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n10:predkladatel
n3:idSjednocenehoVysledku
641940
n3:idVysledku
RIV/60461373:22310/02:00006451
n3:jazykVysledku
n5:eng
n3:klicovaSlova
Indole alkaloids; ergot alkaloids; terguride; crystal forms; X-ray crystal structure; conformation analysis; polymorphism; ab initio calculations.
n3:klicoveSlovo
n6:crystal%20forms n6:terguride n6:X-ray%20crystal%20structure n6:ergot%20alkaloids n6:polymorphism n6:ab%20initio%20calculations. n6:conformation%20analysis n6:Indole%20alkaloids
n3:kodStatuVydavatele
CZ - Česká republika
n3:kontrolniKodProRIV
[9B9415811545]
n3:nazevZdroje
Collection of Czechoslovak Chemical Communications
n3:obor
n15:CC
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
6
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:rokUplatneniVysledku
n7:2002
n3:svazekPeriodika
67
n3:tvurceVysledku
Cvak, Ladislav Hušák, Michal Císařová, Ivana Böhm, Stanislav Kratochvíl, Bohumil Jegorov, Alexandr
n3:zamer
n11:MSM%20223100002
s:issn
0010-0765
s:numberOfPages
11
n16:organizacniJednotka
22310