Information card for entry 1551983

Structure parameters

• Formula: C15 H17 Cl N2
• Calculated formula: C15 H17 Cl N2
• SMILES: Cl[C@@H]1[C@H]2N(c3c([C@]2([C@@H](CC1)C#N)C)cccc3)C.Cl[C@H]1[C@@H]2N(c3c([C@@]2([C@H](CC1)C#N)C)cccc3)C
• Title of publication: Nucleophile-intercepted Beckmann Fragmentation Reactions
• Authors of publication: Touchette, Samuel J.; Dunkley, Evan M.; Lowder, Leah L.; Wu, Jimmy
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.1576 ± 0.0005 Å
• b: 8.6724 ± 0.0005 Å
• c: 15.2277 ± 0.0008 Å
• α: 90°
• β: 97.993 ± 0.003°
• γ: 90°
• Cell volume: 1328.39 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No