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Crystal structure of 3-benzoyl-2-[(5-bromo-2-hydroxy-3-meth-oxy-benzyl-idene)amino]-4,5,6,7-tetra-hydro-benzo[b]thio-phene.

Kaur M, Jasinski JP, Yathirajan HS, Glidewell C, Byrappa K - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: In the cyclo-hexene ring of the title compound, C23H20BrNO3S, the -(CH2)4- atoms are positionally disordered [occupancy ratio = 0.753 (6):0.247 (6)].The dihedral angles between the mean plane of the thio-phene ring and those of the benzene and phenyl rings are 35.2 (4) and 57.7 (3)°, respectively.The planes of the two aryl rings are twisted with respect to each other by 86.4 (6)°.

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Affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

ABSTRACT
In the cyclo-hexene ring of the title compound, C23H20BrNO3S, the -(CH2)4- atoms are positionally disordered [occupancy ratio = 0.753 (6):0.247 (6)]. The ring has a half-chair conformation for both the major and minor components. The dihedral angles between the mean plane of the thio-phene ring and those of the benzene and phenyl rings are 35.2 (4) and 57.7 (3)°, respectively. The planes of the two aryl rings are twisted with respect to each other by 86.4 (6)°. In the mol-ecule, there is an O-H⋯N hydrogen bond forming an S(6) ring motif. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming chains parallel to [100].

No MeSH data available.


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A view of the mol­ecular structure of the title compound, showing the atom labelling. Displacement ellipsoids are drawn at the 30% probability level. The intra­molecular 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 compound, showing the atom labelling. Displacement ellipsoids are drawn at the 30% probability level. The intra­molecular hydrogen bond is shown as a dashed line (see Table 1 ▸ for details).

Mentions: In the title compound, Fig. 1 ▸, the cyclo­hexene ring is disordered with atoms C4/C44, C5/C45, C6/C46 and C7/C47 disordered about two positions with a refined occupancy ratio of 0.753 (6):0.247 (6). Both rings (C3A/C4–C7/C7A) and (C3A/C44–C47/C7A) adopt a half-chair conformation. The mean plane of the major component (C3A/C4–C7/C7A) is slightly twisted from the mean plane of the thio­phene ring (S1/C2/C3/C3A/C7A) by 5.18 (14)°. The dihedral angles between the mean plane of the thio­phene ring and the benzene (C21–C26) and phenyl (C31–C36) rings are 35.2 (4) and 57.7 (3)°, respectively. The two aryl rings are normal to each other, making a dihedral angle of 86.4 (6)°. In the mol­ecule there is an O—H⋯N hydrogen bond forming an S(6) ring motif (Table 1 ▸ and Fig. 1 ▸).


Crystal structure of 3-benzoyl-2-[(5-bromo-2-hydroxy-3-meth-oxy-benzyl-idene)amino]-4,5,6,7-tetra-hydro-benzo[b]thio-phene.

Kaur M, Jasinski JP, Yathirajan HS, Glidewell C, Byrappa K - Acta Crystallogr E Crystallogr Commun (2015)

A view of the mol­ecular structure of the title compound, showing the atom labelling. Displacement ellipsoids are drawn at the 30% probability level. The intra­molecular 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=PMC4384575&req=5

fig1: A view of the mol­ecular structure of the title compound, showing the atom labelling. Displacement ellipsoids are drawn at the 30% probability level. The intra­molecular hydrogen bond is shown as a dashed line (see Table 1 ▸ for details).
Mentions: In the title compound, Fig. 1 ▸, the cyclo­hexene ring is disordered with atoms C4/C44, C5/C45, C6/C46 and C7/C47 disordered about two positions with a refined occupancy ratio of 0.753 (6):0.247 (6). Both rings (C3A/C4–C7/C7A) and (C3A/C44–C47/C7A) adopt a half-chair conformation. The mean plane of the major component (C3A/C4–C7/C7A) is slightly twisted from the mean plane of the thio­phene ring (S1/C2/C3/C3A/C7A) by 5.18 (14)°. The dihedral angles between the mean plane of the thio­phene ring and the benzene (C21–C26) and phenyl (C31–C36) rings are 35.2 (4) and 57.7 (3)°, respectively. The two aryl rings are normal to each other, making a dihedral angle of 86.4 (6)°. In the mol­ecule there is an O—H⋯N hydrogen bond forming an S(6) ring motif (Table 1 ▸ and Fig. 1 ▸).

Bottom Line: In the cyclo-hexene ring of the title compound, C23H20BrNO3S, the -(CH2)4- atoms are positionally disordered [occupancy ratio = 0.753 (6):0.247 (6)].The dihedral angles between the mean plane of the thio-phene ring and those of the benzene and phenyl rings are 35.2 (4) and 57.7 (3)°, respectively.The planes of the two aryl rings are twisted with respect to each other by 86.4 (6)°.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

ABSTRACT
In the cyclo-hexene ring of the title compound, C23H20BrNO3S, the -(CH2)4- atoms are positionally disordered [occupancy ratio = 0.753 (6):0.247 (6)]. The ring has a half-chair conformation for both the major and minor components. The dihedral angles between the mean plane of the thio-phene ring and those of the benzene and phenyl rings are 35.2 (4) and 57.7 (3)°, respectively. The planes of the two aryl rings are twisted with respect to each other by 86.4 (6)°. In the mol-ecule, there is an O-H⋯N hydrogen bond forming an S(6) ring motif. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming chains parallel to [100].

No MeSH data available.


Related in: MedlinePlus