Information card for entry 7156501

Structure parameters

• Formula: C10 H19 N3 S
• Calculated formula: C10 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: 22.7327 ± 0.001 Å
• b: 9.7061 ± 0.0004 Å
• c: 10.6589 ± 0.0004 Å
• α: 90°
• β: 105.34 ± 0.003°
• γ: 90°
• Cell volume: 2268.05 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No