Information card for entry 1569348

Structure parameters

• Formula: C22 H25 N O2
• Calculated formula: C22 H25 N O2
• SMILES: O=C(OCc1ccccc1)C1=C[C@@H](N(CCC1)Cc1ccccc1)C
• Title of publication: Stereoselective two-carbon ring expansion of allylic amines via electronic control of palladium-promoted equilibria
• Authors of publication: Mikan, Charles P.; Matthews, Aidan; Harris, Daniel; McIvor, Charlotte E.; Waddell, Paul G.; Sims, Mark T.; Knowles, Jonathan P.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 6992 - 6996
• a: 6.9158 ± 0.0003 Å
• b: 7.5748 ± 0.0003 Å
• c: 17.5449 ± 0.0006 Å
• α: 90°
• β: 94.912 ± 0.003°
• γ: 90°
• Cell volume: 915.73 ± 0.06 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No