Information card for entry 4027569

Structure parameters

• Formula: C18 H30 N2 O6 P2
• Calculated formula: C18 H30 N2 O6 P2
• SMILES: CC1(COP(=O)(OC1)Cc1c(C)nc(CP2(=O)OCC(CO2)(C)C)c(C)n1)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: 15.587 ± 0.002 Å
• b: 6.0979 ± 0.0008 Å
• c: 11.5256 ± 0.0015 Å
• α: 90°
• β: 103.146 ± 0.002°
• γ: 90°
• Cell volume: 1066.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No