Self-Similar Structures

Abstract

Key indicators: single-crystal X-ray study; T = 123 K; mean (C-C) = 0.002 A ˚ ; R factor = 0.033; wR factor = 0.086; data-to-parameter ratio = 13.1. The asymmetric unit of the title compound, C 11 H 8 N 2 O 2 , contains two independent molecules (A and B). Each molecule is build up from fused five-and six-membered rings with the former linked to a cyanoethyl group. The indoline ring and two carbonyl O atoms of each molecule are nearly coplanar, with the largest deviations from the mean planes being 0.0198 (9) (molecule A) and 0.0902 (9) A ˚ (molecule B), each by a carbonyl O atom. The fused ring system is nearly perpendicular to the mean plane passing through the cyano-ethyl chains, as indicated by the dihedral angles between them of 69.72 (9) (molecule A) and 69.15 (9) (molecule B). In the crystal, molecules are linked by C-HÁ Á ÁO and-[inter-centroid distance between inversion-related indoline (A) rings = 3.6804 (7) A ˚ ] interactions into a double layer that stacks along the a-axis direction. Experimental Crystal data C 11 H 8 N 2 O 2 M r = 200.19 Triclinic, P1 a = 7.1967 (2) A ˚ b = 9.9909 (3) A ˚ c = 13.5534 (5) A ˚ = 77.508 (3) = 81.551 (3) = 77.717 (3) V = 924.44 (5) A ˚ 3 Z = 4 Cu K radiation = 0.84 mm À1 T = 123 K 0.26 Â 0.17 Â 0.12 mm Data collection Agilent SuperNova (Single source at offset, Atlas) diffractometer Absorption correction: analytical (Clark & Reid, 1995) T min = 0.827, T max = 0.917 5751 measured reflections 3546 independent reflections 3292 reflections with I > 2(I) R int = 0.013