Information card for entry 1560310

Structure parameters

• Common name: RM447
• Formula: C13 H11 N O2
• Calculated formula: C13 H11 N O2
• SMILES: O1C(=O)[C@H]2[C@@H]([C@H]2CC1)c1ccc(cc1)C#N.O1C(=O)[C@@H]2[C@H]([C@@H]2CC1)c1ccc(cc1)C#N
• 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: 10.6358 ± 0.0004 Å
• b: 9.5636 ± 0.0004 Å
• c: 10.4269 ± 0.0004 Å
• α: 90°
• β: 100.187 ± 0.002°
• γ: 90°
• Cell volume: 1043.87 ± 0.07 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No