Information card for entry 4515743

Structure parameters

• Formula: C20 H24 Cl N O4
• Calculated formula: C20 H24 Cl N O4
• SMILES: Clc1c([C@]2(N3C(=CCCOC3=O)[C@@H]2CCCCC)C(=O)OC)cccc1
• Title of publication: Ring Expansion of Bicyclic Methyleneaziridines via Concerted, Near-Barrierless [2,3]-Stevens Rearrangements of Aziridinium Ylides.
• Authors of publication: Schmid, Steven C.; Guzei, Ilia A.; Fernández, Israel; Schomaker, Jennifer M.
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 7907 - 7914
• a: 7.421 ± 0.003 Å
• b: 16.048 ± 0.006 Å
• c: 8.176 ± 0.003 Å
• α: 90°
• β: 101.174 ± 0.011°
• γ: 90°
• Cell volume: 955.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No