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Crystal structure of (R)-6'-bromo-3,3-dimethyl-3',4'-di-hydro-2'H-spiro-[cyclo-hexane-1,3'-1,2,4-benzo-thia-diazine] 1',1'-dioxide.

Shinoj Kumar PP, Suchetan PA, Sreenivasa S, Naveen S, Lokanath NK, Aruna Kumar DB - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: Furthermore, the dihedral angle between the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring is 4.91 (18)°.The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond, which encloses an S(6) ring motif.In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into chains along [10-1], forming a C(6) graph-set motif.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Studies and Research in Chemistry, Tumkur University, Tumkur 572 103, India.

ABSTRACT
In the title compound, C14H19BrN2O2S, the 1,2,4-thia-diazinane ring adopts an envelope conformation with the N atom (attached to the sulfonyl group) as the flap, while the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring is almost normal to the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring, making dihedral angles of 70.4 (2) and 71.43 (19)°, respectively. Furthermore, the dihedral angle between the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring is 4.91 (18)°. The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond, which encloses an S(6) ring motif. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into chains along [10-1], forming a C(6) graph-set motif. These chains are inter-connected via C-H⋯π inter-actions, leading to chains along [-101], so finally forming sheets parallel to (010).

No MeSH data available.


Related in: MedlinePlus

A view of the mol­ecular structure of the title mol­ecule, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. The C—H⋯O hydrogen bond is shown as a dashed line (see Table 1 ▶ for details).
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fig1: A view of the mol­ecular structure of the title mol­ecule, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. The C—H⋯O hydrogen bond is shown as a dashed line (see Table 1 ▶ for details).

Mentions: The mol­ecular structure of the title mol­ecule is shown in Fig. 1 ▶. The relative configuration of the asymmetric center is R for atom C7. The cyclo­hexane ring (C7–C12) adopts a chair conformation, confirmed by the puckering amplitude of Q = 0.4285 Å. The 1,2,4-thia­diazinane ring (N1/S1/C4/C3/N2/C7) adopts an envelope conformation with the flap atom N1 deviating by 0.565 (3) Å from the mean plane defined by atoms C7/N2/C3/C4/S1 [maximum deviation = 0.033 (1) Å for atom S1]. The mean plane of the cyclo­hexane ring is almost normal to the benzene ring (C1–C6) and the mean plane of the 1,2,4-thia­diazinane ring, making dihedral angles of 70.4 (2) and 71.43 (19)°, respectively. The dihedral angle between the benzene ring and the mean plane of the 1,2,4-thia­diazinane ring is 4.91 (18)°. The mol­ecular structure is stabilized by an intra­molecular C—H⋯O hydrogen bond, which forms an S(6) ring motif (Table 1 ▶ and Fig. 1 ▶).


Crystal structure of (R)-6'-bromo-3,3-dimethyl-3',4'-di-hydro-2'H-spiro-[cyclo-hexane-1,3'-1,2,4-benzo-thia-diazine] 1',1'-dioxide.

Shinoj Kumar PP, Suchetan PA, Sreenivasa S, Naveen S, Lokanath NK, Aruna Kumar DB - Acta Crystallogr Sect E Struct Rep Online (2014)

A view of the mol­ecular structure of the title mol­ecule, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. The C—H⋯O hydrogen bond is shown as a dashed line (see Table 1 ▶ for details).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257282&req=5

fig1: A view of the mol­ecular structure of the title mol­ecule, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. The C—H⋯O hydrogen bond is shown as a dashed line (see Table 1 ▶ for details).
Mentions: The mol­ecular structure of the title mol­ecule is shown in Fig. 1 ▶. The relative configuration of the asymmetric center is R for atom C7. The cyclo­hexane ring (C7–C12) adopts a chair conformation, confirmed by the puckering amplitude of Q = 0.4285 Å. The 1,2,4-thia­diazinane ring (N1/S1/C4/C3/N2/C7) adopts an envelope conformation with the flap atom N1 deviating by 0.565 (3) Å from the mean plane defined by atoms C7/N2/C3/C4/S1 [maximum deviation = 0.033 (1) Å for atom S1]. The mean plane of the cyclo­hexane ring is almost normal to the benzene ring (C1–C6) and the mean plane of the 1,2,4-thia­diazinane ring, making dihedral angles of 70.4 (2) and 71.43 (19)°, respectively. The dihedral angle between the benzene ring and the mean plane of the 1,2,4-thia­diazinane ring is 4.91 (18)°. The mol­ecular structure is stabilized by an intra­molecular C—H⋯O hydrogen bond, which forms an S(6) ring motif (Table 1 ▶ and Fig. 1 ▶).

Bottom Line: Furthermore, the dihedral angle between the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring is 4.91 (18)°.The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond, which encloses an S(6) ring motif.In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into chains along [10-1], forming a C(6) graph-set motif.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Studies and Research in Chemistry, Tumkur University, Tumkur 572 103, India.

ABSTRACT
In the title compound, C14H19BrN2O2S, the 1,2,4-thia-diazinane ring adopts an envelope conformation with the N atom (attached to the sulfonyl group) as the flap, while the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring is almost normal to the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring, making dihedral angles of 70.4 (2) and 71.43 (19)°, respectively. Furthermore, the dihedral angle between the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring is 4.91 (18)°. The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond, which encloses an S(6) ring motif. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into chains along [10-1], forming a C(6) graph-set motif. These chains are inter-connected via C-H⋯π inter-actions, leading to chains along [-101], so finally forming sheets parallel to (010).

No MeSH data available.


Related in: MedlinePlus