Information card for entry 1560315

Structure parameters

• Common name: RM444
• Formula: C13 H11 N O2
• Calculated formula: C13 H11 N O2
• SMILES: O1C(=O)[C@]2(CC1)C[C@H]2c1ccc(cc1)C#N.O1C(=O)[C@@]2(CC1)C[C@@H]2c1ccc(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: 12.1957 ± 0.001 Å
• b: 7.1469 ± 0.0005 Å
• c: 12.4085 ± 0.0011 Å
• α: 90°
• β: 105.197 ± 0.003°
• γ: 90°
• Cell volume: 1043.72 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No