Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

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Title:Crystal Forms of Semisynthetic Ergot Alkaloid Terguride
Creators:
Hušák, Michal
Kratochvíl, Bohumil
Císařová, Ivana
Cvak, Ladislav
Jegorov, Alexandr
Böhm, Stanislav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 67, 4, pp. 479-489
Uncontrolled Keywords:<i>Ab initio</i> calculations, Indole alkaloids, Crystal forms, Conformation analysis, Polymorphism, Terguride, Ergot alkaloids, X-Ray crystal structure

Abstract

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 <strong>A</strong> (monoclinic, <i>P2</i><sub>1</sub><i>2</i><sub>1</sub><i>2</i><sub>1</sub>, <i>Z</i> = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form <strong>C<sub>A</sub></strong> (monoclinic, <i>P2</i><sub>1</sub>, <i>Z</i> = 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 <i>ab initio</i> quantum-mechanical calculations for the simplified model of <i>N</i>-cyclohexyl-<i>N'</i>-diethylurea. <p>

Title:Crystal Forms of Semisynthetic Ergot Alkaloid Terguride
Creators:
Hušák, Michal
Kratochvíl, Bohumil
Císařová, Ivana
Cvak, Ladislav
Jegorov, Alexandr
Böhm, Stanislav
Uncontrolled Keywords:<i>Ab initio</i> calculations, Indole alkaloids, Crystal forms, Conformation analysis, Polymorphism, Terguride, Ergot alkaloids, X-Ray crystal structure
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:67
Number:4
Page Range:pp. 479-489
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20020479UNSPECIFIED
ID Code:1936
Item Type:Article
Deposited On:06 Feb 2009 17:14
Last Modified:06 Feb 2009 16:14

Citation

Hušák, Michal; Kratochvíl, Bohumil; Císařová, Ivana; Cvak, Ladislav; Jegorov, Alexandr; Böhm, Stanislav (2002) Crystal Forms of Semisynthetic Ergot Alkaloid Terguride. Collection of Czechoslovak Chemical Communications, 67 (4). pp. 479-489. ISSN 0010-0765

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