Information card for entry 4027572

Structure parameters

• Formula: C11 H15 N O3
• Calculated formula: C11 H15 N O3
• SMILES: O=C(c1c(c([nH]c1C)C(=O)OCC)C)C
• Title of publication: Vinyl Azides Derived from Allenes: Thermolysis Leading to Multisubstituted 1,4-Pyrazines and Mn(III)-Catalyzed Photochemical Reaction Leading to Pyrroles
• Authors of publication: K. V. Sajna; K. C. Kumara Swamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8712 - 8722
• a: 8.0841 ± 0.0011 Å
• b: 6.8413 ± 0.0009 Å
• c: 20.348 ± 0.003 Å
• α: 90°
• β: 103.655 ± 0.005°
• γ: 90°
• Cell volume: 1093.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No