Information card for entry 4028914

Structure parameters

• Chemical name: (9R,10R)-2,3-Decahydrobenzopyrazinodione
• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: C1(=O)C(=O)N[C@H]2[C@@H](CCCC2)N1
• Title of publication: Conformational Properties, Chiroptical Spectra, and Molecular Self-Assembly of 2,3-Piperazinodiones and Their Dithiono Analogues
• Authors of publication: Piotrkowska, Barbara; Myślińska, Małgorzata; Gdaniec, Maria; Herman, Aleksander; Połoński, Tadeusz
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2852 - 2861
• a: 6.609 ± 0.0003 Å
• b: 6.609 ± 0.0003 Å
• c: 18.8339 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 822.64 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No