Information card for entry 4028065

Structure parameters

• Chemical name: (1R,4S,6R)-3-oxo-4-(2-pyrrolyl)-2,5-diazabicyclo[4.4.0]decane
• Formula: C12 H17 N3 O
• Calculated formula: C12 H17 N3 O
• SMILES: O=C1N[C@@H]2CCCC[C@H]2N[C@H]1c1[nH]ccc1
• Title of publication: Monoimine Derived from trans-1,2-Diaminocyclohexane and Ethyl Glyoxylate: An Intermediate in Aza-Diels-Alder and Mannich Reactions
• Authors of publication: Elżbieta Wojaczyńska; Julia Bąkowicz; Mateusz Dorsz; Jacek Skarżewski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2808 - 2811
• a: 5.1732 ± 0.0003 Å
• b: 9.5105 ± 0.0006 Å
• c: 23.2668 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1144.72 ± 0.12 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No