Information card for entry 1566126

Structure parameters

• Formula: C19 H23 N O
• Calculated formula: C19 H23 N O
• SMILES: C1(=C[C@@H](C=C(C=C1)C)c1ccccc1)C(=O)NC(C)(C)C
• Title of publication: Enantioselective one-carbon expansion of aromatic rings by simultaneous formation and chromoselective irradiation of a transient coloured enolate
• Authors of publication: Saunthwal, Rakesh K.; Mortimer, James; Orr-Ewing, Andrew; Clayden, Jonathan
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 5.827 ± 0.0003 Å
• b: 16.246 ± 0.0007 Å
• c: 16.8144 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1591.74 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No