Dimethyl 2,2′-({2,2′-methylenebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)-2,1-phenylene]}dioxy)diacetate

Tahir Qadri,Seik Weng Ng,Itrat Anis,M R Shah

doi:10.1107/s1600536811006362

Abstract

The asymmetric unit of the title compound, C47H58N6O6, comprises three independent molecules, in one of which one tert-butyl group is disordered in a 1:1 ratio. The molecule is a di(aryl)methane having two aliphatic and one N-heterocyclic substituent in each aryl ring. For the molecule having the disordered tert-butyl group, the aryl rings make an angle of 115.3 (2)° at the methylene carbon; one aryl ring is aligned at 42.0 (1)° with respect to the N-heterocyclic substituent and the other at 48.7 (1)° with respect to its substituent. The two ordered molecules are disposed about a pseudo center of inversion. The pairs of twist angles in these two molecules differ [52.7 (1) and 61.7 (1)°, and 29.1 (1) and 58.5 (1)°].

Highlights

The asymmetric unit of the title compound, C47H58N6O6, comprises three independent molecules, in one of which one tert-butyl group is disordered in a 1:1 ratio
One of the tert-butyl groups of one of the three independent molecules is disordered over two positions; the disorder could not be refined, and was assumed to be a 1:1 type of disorder
Thermal ellipsoid plot (Barbour, 2001) of one of the three independent molecules of C47H58N6O6 at the 70% probability level, with hydrogen atoms drawn as spheres of arbitrary radius

Summary

Crystal data

Dimethyl 2,20 -({2,20 -methylenebis[6-(2Hbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)-2,1-phenylene]}dioxy)diacetate a a a b. Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.004 Å; disorder in main residue; R factor = 0.070; wR factor = 0.185; data-to-parameter ratio = 17.0. The asymmetric unit of the title compound, C47H58N6O6, comprises three independent molecules, in one of which one tert-butyl group is disordered in a 1:1 ratio. The molecule is a di(aryl)methane having two aliphatic and one N-heterocyclic substituent in each aryl ring. For the molecule having the disordered tert-butyl group, the aryl rings make an angle of. 42.0 (1) with respect to the N-heterocyclic substituent and the other at 48.7 (1) with respect to its substituent. The two ordered molecules are disposed about a pseudo center of inversion. The pairs of twist angles in these two molecules differ [52.7 (1) and 61.7 (1) , and 29.1 (1) and 58.5 (1) ]

Agilent SuperNova Dual diffractometer with an Atlas detector

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