Information card for entry 4125877

Structure parameters

• Formula: C16 H22 N O
• Calculated formula: C16 H24 N O
• SMILES: O=C1Nc2c([C@H]([C@@H](CCC)C1)CCC)cccc2.O=C1Nc2c([C@@H]([C@H](CCC)C1)CCC)cccc2
• Title of publication: Rh2(II)-Catalyzed Ring Expansion of Cyclobutanol-Substituted Aryl Azides To Access Medium-Sized N-Heterocycles.
• Authors of publication: Mazumdar, Wrickban; Jana, Navendu; Thurman, Bryant T.; Wink, Donald J.; Driver, Tom G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 16.796 ± 0.014 Å
• b: 8.433 ± 0.006 Å
• c: 20.29 ± 0.014 Å
• α: 90°
• β: 91.318 ± 0.018°
• γ: 90°
• Cell volume: 2873 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No