Information card for entry 4028920

Structure parameters

• Chemical name: (5S,6S)-1,4-Dimethyl-5,6-diphenyl-2,3-piperazinedione
• Formula: C18 H18 N2 O2
• Calculated formula: C18 H18 N2 O2
• 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: 23.6192 ± 0.001 Å
• b: 6.7822 ± 0.0003 Å
• c: 16.8873 ± 0.0006 Å
• α: 90°
• β: 119.234 ± 0.004°
• γ: 90°
• Cell volume: 2360.63 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No