Information card for entry 1560313

Structure parameters

• Common name: RNH378
• Formula: C23 H25 N O3
• Calculated formula: C23 H25 N O3
• SMILES: C(#N)c1ccc(cc1)[C@H]1C[C@@]21C(=O)O[C@@H]1[C@@H]3[C@](CC/C=C(/CC[C@@H]21)C)(C)O3
• 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: 21.9099 ± 0.0011 Å
• b: 6.5137 ± 0.0004 Å
• c: 14.4743 ± 0.0008 Å
• α: 90°
• β: 115.663 ± 0.002°
• γ: 90°
• Cell volume: 1861.93 ± 0.18 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No