Information card for entry 4028913

Structure parameters

• Chemical name: (S)-1,4-Dimethyl-5-benzyl-2,3-piperazinedithone
• Formula: C13 H16 N2 S2
• Calculated formula: C13 H16 N2 S2
• SMILES: S=C1N([C@H](CN(C1=S)C)Cc1ccccc1)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: 7.2071 ± 0.0018 Å
• b: 15.029 ± 0.003 Å
• c: 13.526 ± 0.004 Å
• α: 90°
• β: 104.71 ± 0.02°
• γ: 90°
• Cell volume: 1417.1 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No