Information card for entry 4028916

Structure parameters

• Chemical name: (R)-1,4,5-Trimethyl-2,3-piperazynodione
• Formula: C7 H12 N2 O2
• Calculated formula: C7 H12 N2 O2
• SMILES: O=C1N(C[C@H](N(C1=O)C)C)C
• 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: 7.8934 ± 0.0002 Å
• b: 9.044 ± 0.0002 Å
• c: 11.2187 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 800.88 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No