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Crystal structure of N-[(4-eth-oxy-phen-yl)carbamo-thio-yl]cyclo-hexa-ne-carboxamide.

Vimala G, Haribabu J, Srividya S, Karvembu R, SubbiahPandi A - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: In both mol-ecules, the cyclo-hexane ring adopts a chair conformation.The mean plane of the cyclo-hexane ring makes dihedral angles of 35.8 (4) (mol-ecule A) and 20.7 (3)° (mol-ecule B) with that of the benzene ring.In the crystal, mol-ecules are linked via pairs of weak N-H⋯S inter-actions, forming inversion dimers with an R 2 (2)(8) ring motif for both mol-ecules.

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Affiliation: Department of Physics, Presidency College (Autonomous), Chennai 600 005, India.

ABSTRACT
The asymmetric unit of the title compound, C16H22N2O2S, contains two crystallographically independent mol-ecules (A and B). In mol-ecule A, the cyclo-hexane ring is disordered over two orientations [occupancy ratio 0.841 (10):0.159 (10)]. In each mol-ecule, the central carbonyl thio-urea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034 Å in mol-ecule A and 0.094 Å in mol-ecule B). In both mol-ecules, the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring makes dihedral angles of 35.8 (4) (mol-ecule A) and 20.7 (3)° (mol-ecule B) with that of the benzene ring. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of weak N-H⋯S inter-actions, forming inversion dimers with an R 2 (2)(8) ring motif for both mol-ecules. The crystal structure also features weak C-H⋯π ring inter-actions.

No MeSH data available.


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A view of the packing of (I) along the a axis, showing N—H···O intramolecular hydrogen bonds and molecules linked by weak N—H···S intermolecular interactions along the b axis.
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Fap2: A view of the packing of (I) along the a axis, showing N—H···O intramolecular hydrogen bonds and molecules linked by weak N—H···S intermolecular interactions along the b axis.


Crystal structure of N-[(4-eth-oxy-phen-yl)carbamo-thio-yl]cyclo-hexa-ne-carboxamide.

Vimala G, Haribabu J, Srividya S, Karvembu R, SubbiahPandi A - Acta Crystallogr E Crystallogr Commun (2015)

A view of the packing of (I) along the a axis, showing N—H···O intramolecular hydrogen bonds and molecules linked by weak N—H···S intermolecular interactions along the b axis.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4645074&req=5

Fap2: A view of the packing of (I) along the a axis, showing N—H···O intramolecular hydrogen bonds and molecules linked by weak N—H···S intermolecular interactions along the b axis.
Bottom Line: In both mol-ecules, the cyclo-hexane ring adopts a chair conformation.The mean plane of the cyclo-hexane ring makes dihedral angles of 35.8 (4) (mol-ecule A) and 20.7 (3)° (mol-ecule B) with that of the benzene ring.In the crystal, mol-ecules are linked via pairs of weak N-H⋯S inter-actions, forming inversion dimers with an R 2 (2)(8) ring motif for both mol-ecules.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics, Presidency College (Autonomous), Chennai 600 005, India.

ABSTRACT
The asymmetric unit of the title compound, C16H22N2O2S, contains two crystallographically independent mol-ecules (A and B). In mol-ecule A, the cyclo-hexane ring is disordered over two orientations [occupancy ratio 0.841 (10):0.159 (10)]. In each mol-ecule, the central carbonyl thio-urea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034 Å in mol-ecule A and 0.094 Å in mol-ecule B). In both mol-ecules, the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring makes dihedral angles of 35.8 (4) (mol-ecule A) and 20.7 (3)° (mol-ecule B) with that of the benzene ring. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of weak N-H⋯S inter-actions, forming inversion dimers with an R 2 (2)(8) ring motif for both mol-ecules. The crystal structure also features weak C-H⋯π ring inter-actions.

No MeSH data available.


Related in: MedlinePlus