Information card for entry 7156504

Structure parameters

• Formula: C7 H15 N3 O
• Calculated formula: C7 H15 N3 O
• Title of publication: A convenient stereoselective access to novel 1,2,4-triazepan-3-ones/thiones via reduction or reductive alkylation of 7-membered cyclic semicarbazones and thiosemicarbazones.
• Authors of publication: Fesenko, Anastasia A.; Grigoriev, Mikhail S.; Shutalev, Anatoly D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 8072 - 8089
• a: 7.2701 ± 0.0008 Å
• b: 12.9061 ± 0.0011 Å
• c: 18.374 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1724 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No