Information card for entry 4025360

Structure parameters

• Formula: C8 H15 N O
• Calculated formula: C8 H15 N O
• SMILES: C1(=O)[C@@H](C)CCC[C@H](C)N1.C1(=O)[C@H](C)CCC[C@@H](C)N1
• Title of publication: Photochemical Rearrangement of N-Chlorolactams: A Route to N-Heterocycles through Concerted Ring Contraction
• Authors of publication: Dana K. Winter; Alexandre Drouin; Jean Lessard; Claude Spino
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2610 - 2618
• a: 11.27 ± 0.004 Å
• b: 9.666 ± 0.006 Å
• c: 15.38 ± 0.007 Å
• α: 90°
• β: 106.96 ± 0.03°
• γ: 90°
• Cell volume: 1602.6 ± 1.4 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No