Information card for entry 7156502

Structure parameters

• Formula: C11 H19 N3 S
• Calculated formula: C11 H19 N3 S
• 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: 8.6412 ± 0.0018 Å
• b: 10.61 ± 0.002 Å
• c: 12.608 ± 0.003 Å
• α: 90°
• β: 106.492 ± 0.009°
• γ: 90°
• Cell volume: 1108.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1555
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2269
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No