𝔖 Bobbio Scriptorium
✦   LIBER   ✦

2-(3-Oxocyclohex-1-enyl)benzoic acid

✍ Scribed by Vieira, Flaviana T. ;Menezes, Daniele C. ;Lima, Geraldo M. de ;Speziali, Nivaldo L.

Publisher
International Union of Crystallography
Year
2007
Tongue
English
Weight
775 KB
Volume
63
Category
Article
ISSN
1600-5368

No coin nor oath required. For personal study only.

✦ Synopsis

The title compound, C 13 H 13 NO 3 , crystallizes with two molecules in the asymmetric unit. The values of the relevant C-C, C C and C-N bond lengths indicate that the molecules exist in the enamine tautomeric form. In each molecule, the cyclohexene ring adopts a slightly distorted envelope conformation. Molecules are linked by intermolecular O-HÁ Á ÁO hydrogen bonds between carboxyl and C O groups. There is also an intramolecular N-HÁ Á ÁO hydrogen bond in each molecule. Related literature For related literature, see: Allen (2002); Strozhev & Lielbriedis (1990). Experimental Crystal data C 13 H 13 NO 3 M r = 231.24 Orthorhombic, Pna2 1 a = 11.3867 (11) A b = 13.0719 (9) A c = 15.3389 (14) A ˚V = 2283.2 (3) A ˚3 Z = 8 Mo K radiation = 0.10 mm À1 T = 293 (2) K 0.2 Â 0.2 Â 0.2 mm Data collection Siemens P4 diffractometer Absorption correction: none 2549 measured reflections 2266 independent reflections 1800 reflections with I > 2(I) R int = 0.015 3 standard reflections every 247 reflections intensity decay: 4% Refinement R[F 2 > 2(F 2 )] = 0.046 wR(F 2 ) = 0.132 S = 0.93 2266 reflections 307 parameters 1 restraint H-atom parameters constrained Á max = 0.18 e A ˚À3 Á min = À0.25 e A ˚À3 Symmetry code: (i) x; y þ 1; z.

📜 SIMILAR VOLUMES

(±)-(1RS,2SR)-1,2-Bis(2′-methyl-3′-oxocy
(±)-(1RS,2SR)-1,2-Bis(2′-methyl-3′-oxocyclo­hex-1′-enyl)-1,2-di­phenyl­ethane
✍ Ibrahim, Hasim ;Bach, Thorsten ;Harms, Klaus 📂 Article 📅 2001 🏛 International Union of Crystallography 🌐 English ⚖ 225 KB

Single-crystal X-ray study T = 213 K Mean '(C±C) = 0.003 A Ê R factor = 0.058 wR factor = 0.165 Data-to-parameter ratio = 11.3 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.

catena-Poly[[trimethyltin(IV)]-μ-2-[(3-o
catena-Poly[[trimethyltin(IV)]-μ-2-[(3-oxocyclohex-1-enyl)amino]benzoato-κ2O:O′]
✍ Vieira, Flaviana T. ;Menezes, Daniele C. ;Lima, Geraldo M. de ;Maia, José R. da 📂 Article 📅 2007 🏛 International Union of Crystallography 🌐 English ⚖ 530 KB

The Sn atom in the title compound, [Sn(CH 3 ) 3 (C 13 H 13 NO 3 )] n , is five-coordinate in a trigonal-bipyramidal environment. An intramolecular N-HÁ Á ÁO hydrogen bond is present.

3-(2-Pyridylmethyleneamino)benzoic acid
3-(2-Pyridylmethyleneamino)benzoic acid
✍ Wang, Qiang ;Sun, Yu-Ying ;Wang, Da-Qi 📂 Article 📅 2007 🏛 International Union of Crystallography 🌐 English ⚖ 488 KB
3,3-Bis(2-furyl­methyl)-2-methyl-4-oxo­c
3,3-Bis(2-furyl­methyl)-2-methyl-4-oxo­cyclo­hex-1-ene-1-carboxyl­ic acid
✍ Ray, Jayanta Kumar ;Mal, Sajal Kanti ;Canle, L. M. ;Santaballa, J. A. ;Mahía, Jo 📂 Article 📅 2003 🏛 International Union of Crystallography 🌐 English ⚖ 258 KB

In the title molecule, C 18 H 18 O 5 , the cyclohexene ring adopts an envelope conformation. The dihedral angle between the two furan rings is 65.9 (1) . In the crystal structure, the carboxyl groups of inversion-related moleules are involved in the formation of dimers through OÐHÁ Á ÁO hydrogen bon