Information card for entry 2212208

Structure parameters

• Chemical name: [(+/-)-<i>cis</i>-8a-Hydroxy-2-oxoperhydronaphthalen-4a-yl]propanenitrile
• Formula: C13 H19 N O2
• Calculated formula: C13 H19 N O2
• SMILES: O=C1C[C@]2(O)[C@](CC1)(CCCC2)CCC#N.O=C1C[C@@]2(O)[C@@](CC1)(CCCC2)CCC#N
• Title of publication: (±)-(<i>cis</i>-8a-Hydroxy-2-oxoperhydronaphthalen-4a-yl)propanenitrile: hydrogen bonding in a Robinson-annulation intermediate
• Authors of publication: Zewge, Daniel; Malak, Muhammad H.; Thompson, Hugh W.; Lalancette, Roger A.; Brunskill, Andrew P. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o479 - o481
• a: 5.8894 ± 0.0007 Å
• b: 7.6197 ± 0.0011 Å
• c: 13.4112 ± 0.0017 Å
• α: 91.86 ± 0.007°
• β: 91.695 ± 0.005°
• γ: 105.246 ± 0.006°
• Cell volume: 579.89 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes