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(3S,4S)-3-Ethyl-4-hydr-oxy-3-(3-methoxy-phen-yl)-1-methyl-azepan-1-ium d-tartrate dihydrate.

Wang XH, Chao B, Qiu ZB - Acta Crystallogr Sect E Struct Rep Online (2008)

Bottom Line: The benzene ring is axially substituted on the heterocyclic ring, resulting in a folded conformation of the cation.The absolute configuration was determined with reference to d-tartaric acid.The crystal structure is stabilized by an extensive network of intra- and inter-molecular O-H⋯O hydrogen bonds.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 138 Yixueyuan Road, Shanghai 200032, People's Republic of China.

ABSTRACT
In the title compound, C(16)H(26)NO(2) (+)·C(4)H(5)O(6) (-)·2H(2)O, a meptaz-inol derivative, three C atoms of the azepane ring are disordered over two positions, with site-occupancy factors of 0.80 and 0.20; the major disorder component adopts a twist-chair conformation, while the minor component has a chair conformation. The benzene ring is axially substituted on the heterocyclic ring, resulting in a folded conformation of the cation. The absolute configuration was determined with reference to d-tartaric acid. The crystal structure is stabilized by an extensive network of intra- and inter-molecular O-H⋯O hydrogen bonds.

No MeSH data available.


Related in: MedlinePlus

The molecular structure of the title compound, showing displacement ellipsoids at the 20% probability level. Hydrogen atoms are shown as spheres of arbitrary radius. Both azepane ring conformations are depicted; the minor chair conformation is drawn with open bonds. H atoms bonded to the C atoms of the azepane unit have been omitted for clarity.
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Fap1: The molecular structure of the title compound, showing displacement ellipsoids at the 20% probability level. Hydrogen atoms are shown as spheres of arbitrary radius. Both azepane ring conformations are depicted; the minor chair conformation is drawn with open bonds. H atoms bonded to the C atoms of the azepane unit have been omitted for clarity.


(3S,4S)-3-Ethyl-4-hydr-oxy-3-(3-methoxy-phen-yl)-1-methyl-azepan-1-ium d-tartrate dihydrate.

Wang XH, Chao B, Qiu ZB - Acta Crystallogr Sect E Struct Rep Online (2008)

The molecular structure of the title compound, showing displacement ellipsoids at the 20% probability level. Hydrogen atoms are shown as spheres of arbitrary radius. Both azepane ring conformations are depicted; the minor chair conformation is drawn with open bonds. H atoms bonded to the C atoms of the azepane unit have been omitted for clarity.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC2961245&req=5

Fap1: The molecular structure of the title compound, showing displacement ellipsoids at the 20% probability level. Hydrogen atoms are shown as spheres of arbitrary radius. Both azepane ring conformations are depicted; the minor chair conformation is drawn with open bonds. H atoms bonded to the C atoms of the azepane unit have been omitted for clarity.
Bottom Line: The benzene ring is axially substituted on the heterocyclic ring, resulting in a folded conformation of the cation.The absolute configuration was determined with reference to d-tartaric acid.The crystal structure is stabilized by an extensive network of intra- and inter-molecular O-H⋯O hydrogen bonds.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 138 Yixueyuan Road, Shanghai 200032, People's Republic of China.

ABSTRACT
In the title compound, C(16)H(26)NO(2) (+)·C(4)H(5)O(6) (-)·2H(2)O, a meptaz-inol derivative, three C atoms of the azepane ring are disordered over two positions, with site-occupancy factors of 0.80 and 0.20; the major disorder component adopts a twist-chair conformation, while the minor component has a chair conformation. The benzene ring is axially substituted on the heterocyclic ring, resulting in a folded conformation of the cation. The absolute configuration was determined with reference to d-tartaric acid. The crystal structure is stabilized by an extensive network of intra- and inter-molecular O-H⋯O hydrogen bonds.

No MeSH data available.


Related in: MedlinePlus