Information card for entry 4027570

Structure parameters

• Formula: C14 H22 N O5 P
• Calculated formula: C14 H22 N O5 P
• SMILES: P1(=O)(OCC(CO1)(C)C)Cc1[nH]c(c(c1)C(=O)OCC)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: 22.0358 ± 0.0019 Å
• b: 6.0237 ± 0.0005 Å
• c: 24.783 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3289.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No