Information card for entry 4111069

Structure parameters

• Formula: C8 H12 N4 O3
• Calculated formula: C8 H12 N4 O3
• SMILES: [C@H]1(C[C@H](CN1C(=O)C)N=N#N)C(=O)OC
• Title of publication: The "Azido Gauche Effect" Implications for the Conformation of Azidoprolines
• Authors of publication: Louis-Sebastian Sonntag; Sabine Schweizer; Christian Ochsenfeld; Helma Wennemers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14697 - 14703
• a: 9.2443 ± 0.0002 Å
• b: 12.736 ± 0.0002 Å
• c: 9.4877 ± 0.0002 Å
• α: 90°
• β: 115.016 ± 0.0008°
• γ: 90°
• Cell volume: 1012.25 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0463
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No