Information card for entry 7227607

Structure parameters

• Chemical name: ethyl (E)-4-(pyrrolidin-1-yldiazenyl)benzoate
• Formula: C13 H17 N3 O2
• Calculated formula: C13 H17 N3 O2
• SMILES: c1cc(ccc1/N=N/N1CCCC1)C(=O)OCC
• Title of publication: Oxidation of diazenyl-protected N-heterocycles ‒ a new entry to functionalized lactams
• Authors of publication: Petrović, Martina; Scarpi, Dina; Nieger, Martin; Jung, Nicole; Occhiato, Ernesto G.; Bräse, Stefan
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 9461
• a: 7.8721 ± 0.0003 Å
• b: 8.4927 ± 0.0003 Å
• c: 10.4598 ± 0.0004 Å
• α: 68.931 ± 0.002°
• β: 89.853 ± 0.002°
• γ: 77.388 ± 0.002°
• Cell volume: 634.58 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No