Abstract
The title compound (C46H72N4O2, M r = 713.08) [systematic name: 1-isopropyl-3-((1R,4aS,10aR)-7-isopropyl-1, 4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)urea] is a new derivative of dehydroabietic acid. It crystallized in the orthorhombic system, space group P2121 21 with cell dimensions of a = 9.5950(19) Å, b = 18.740(4) Å, c = 24.654(5) Å, V = 4,433.0(16) Å3, Z = 4, D c = 1.068 g/cm3, λ = 0.71073 Å, μ = 0.07 mm−1, F(000) = 1,568, final R = 0.0777 and wR = 0.1731 for 2,048 observed reflections with I > 2σ(I). Two crystallorgraphically independent molecules with different conformations co-exist in the structure. Each molecule exhibit classic tricyclic hydrophenanthrene structure, the two cyclohexane rings form a trans ring junction with chair and half-chair conformations, respectively. The crystal is stabilized by intermolecule hydrogen bonds and the molecules are in a head–tail zigzag arrangement.
Graphical Abstract
The title compound (C46H72N4O2, M r = 713.08) [systematic name: 1-isopropyl-3-((1R,4aS,10aR)-7-isopropyl-1, 4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)urea] is a new derivative of dehydroabietic acid. It crystallized in the orthorhombic system, space group P2121 21 with cell dimensions of a = 9.5950(19) Å, b = 18.740(4) Å, c = 24.654(5) Å, V = 4,433.0(16) Å3, Z = 4, D c = 1.068 g/cm3, λ = 0.71073 Å, μ = 0.07 mm−1, F(000) = 1,568, final R = 0.0777 and wR = 0.1731 for 2,048 observed reflections with I > 2σ(I). Two crystallorgraphically independent molecules with different conformations co-exist in the structure. Each molecule exhibit classic tricyclic hydrophenanthrene structure, the two cyclohexane rings form a trans ring junction with chair and half-chair conformations, respectively. The crystal is stabilized by intermolecule hydrogen bonds and the molecules are in a head–tail zigzag arrangement.
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This research was financially supported by grants from National Natural Science Foundation of China (no. 30771690) and Forestry Commonwealth Industry Special Foundation of China (no. 200704008).
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Rao, XP., Wu, Y., Song, ZQ. et al. Crystal Structure of Unsymmetrically N-nor-dehydroabietyl-N′-isopropyl Urea. J Chem Crystallogr 40, 328–331 (2010). https://doi.org/10.1007/s10870-009-9656-3
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DOI: https://doi.org/10.1007/s10870-009-9656-3