Information card for entry 4027571

Structure parameters

• Formula: C13 H22 N O5 P
• Calculated formula: C13 H22 N O5 P
• SMILES: P1(=O)(OCC(CO1)(C)C)Cc1[nH]c(c(c1)C(=O)C)C.O
• 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: 5.5991 ± 0.0008 Å
• b: 10.837 ± 0.0015 Å
• c: 13.4812 ± 0.0018 Å
• α: 104.942 ± 0.012°
• β: 99.962 ± 0.011°
• γ: 96.168 ± 0.011°
• Cell volume: 768.43 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No