Information card for entry 1560312

Structure parameters

• Common name: RNH142F1
• Formula: C14 H13 N O2
• Calculated formula: C14 H13 N O2
• SMILES: O1C(=O)[C@]2(C[C@@H]2c2ccc(cc2)C#N)CCC1.O1C(=O)[C@@]2(C[C@H]2c2ccc(cc2)C#N)CCC1
• Title of publication: Electrophilic reactivities of cyclic enones and α,β-unsaturated lactones
• Authors of publication: Mayer, Robert J.; Allihn, Patrick W. A.; Hampel, Nathalie; Mayer, Peter; Sieber, Stephan A.; Ofial, Armin R.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 4850 - 4865
• a: 11.6656 ± 0.0004 Å
• b: 9.4061 ± 0.0004 Å
• c: 10.7626 ± 0.0005 Å
• α: 90°
• β: 97.797 ± 0.002°
• γ: 90°
• Cell volume: 1170.04 ± 0.08 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No