The crystal and molecular structure of 3-N-pyridylsydnone

Abstract

The title compound studied for its photochromic properties crystallizes in the monoclinic system, the space group P2/c, a = 734.3(6), b = 933.3(8), c = 2 334(2) pm, β = 117.71(5)°, V = 1.416(2) nm3, Z = 8, measured and calculated density Dm = 1.51, Dx = 1.53 Mg m-3, λ(CuKα) = 154.178 pm, μ = 1.0 mm-1, F(000) = 672, Mr= 163.14, T = 296 K. Final R = 0.084 for 1 511 significant (I > 1.96σI) reflections. The molecules are roughly parallel with the (100) plane and are stacked so that the sydnone ring of the first independent molecule partly overlaps the pyridyl ring of the second independent molecule. This results in the infinite column of partly overlaping pyridyl and sydnone rings in distances 344(4) and 335(4) pm, parallel with the a axis. Symmetrically independent molecules simulate pseudo 21 axis.

3‐Substituted Sydnone Derivatives. Structures of 3‐Cyclohexylsydnone and of Two Forms of 3‐(3‐Pyridyl)sydnone

“…1399 (6) 3153 (5) 1058 (2) 65 (2) C(6P) 3491 (5) 9268 (2) -4651 (5) 54 (2) (5) 12840 (5) 3412 (2) 48 (2) C (41) 2278 (4) 11713 (2) -3610 (5) 47 (2) C(51) .1128 (6) 14312 (4) 3534 (2) 50 (2) C (51) 3726 (4) 11748 (2) -2041(S) 44 (2) 0(61) -887 (5) 15338 (3) 3201 (2) 74…”

“…6, but the authors note that esd are in the range 0.006-0,008 A. (4) N(2)-N(3) 1.308 (4) C(4)-C(5) 1.392 (3) C (5)…”