4-Hydroxy-3,5-dimethoxybenzonitrile at 125 K

Abstract

Key indicators: single-crystal X-ray study; T = 123 K; mean (C-C) = 0.002 Å; R factor = 0.041; wR factor = 0.113; data-to-parameter ratio = 17.3.In the title compound, C 9 H 9 NO 3 , all non-H atoms are coplanar. An O-HÁ Á ÁO hydrogen bond is observed in the molecular structure and intermolecular O-HÁ Á ÁN hydrogen bonds link the molecules into a chain along the a axis. Related literatureFor synthesis, see: Van Es (1965). For general background, see: Chihiro et al. (1995); Diana et al. (1993). For a related structure, see: Zabinski et al. (2007). Experimental Crystal data C 9 H 9 NO 3 M r = 179.17 Orthorhombic, Pbca a = 8.9624 (12) Å b = 12.5413 (16) Å c = 15.881 (2) Å V = 1785.1 (4) Å 3 Z = 8 Mo K radiation = 0.10 mm À1 T = 123 (2) K 0.50 Â 0.50 Â 0.40 mm Data collection Bruker SMART CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2002) T min = 0.848, T max = 0.874 (expected range = 0.932-0.960) 17694 measured reflections 2036 independent reflections 1469 reflections with I > 2(I) R int = 0.034

Vibrational spectral investigation, NBO, first hyperpolarizability and UV–Vis spectral analysis of 3,5-dichlorobenzonitrile and m-bromobenzonitrile by ab initio and density functional theory methods

“…1 and 2 Tables 1 and 2, respectively. The computed bond length and bond angles were compared with X-ray diffraction data of similar compound [28]. From Tables 1 and 2, it can be seen that there are some deviations in the computed geometrical parameters from those reported in the single crystal XRD data, and these differences are probably due to the intermolecular interactions in the crystalline state.…”