Information card for entry 4028919

Structure parameters

• Chemical name: (5S,6S)-5,6-Diphenyl-2,3- piperazinedione tetrahydrofuran solvate (1:1)
• Formula: C20 H22 N2 O3
• Calculated formula: C20 H14 N2 O3
• 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: 12.405 ± 0.002 Å
• b: 6.9058 ± 0.001 Å
• c: 11.003 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 942.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 17
• Hermann-Mauguin space group symbol: P 2 2 21
• Hall space group symbol: P 2c 2
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No