Information card for entry 4505427

Structure parameters

• Common name: cαα
• Chemical name: 3,3,6,6-Tetramethyl-piperazine-2,5-dione
• Formula: C8 H14 N2 O2
• Calculated formula: C8 H14 N2 O2
• SMILES: C1(=O)C(C)(C)NC(=O)C(C)(C)N1
• Title of publication: Exploring Hydrogen-Bonded Structures: Synthesis and X-ray Crystallographic Screening of a Cisoid Cyclic Dipeptide Mini-Library
• Authors of publication: Gordon-Wylie, Scott W.; Teplin, Eleanor; Morris, James C.; Trombley, Margaret I.; McCarthy, Sean M.; Cleaver, William M.; Clark, George R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 789
• a: 5.6526 ± 0.0011 Å
• b: 5.8755 ± 0.001 Å
• c: 8.049 ± 0.002 Å
• α: 92.912 ± 0.013°
• β: 106.965 ± 0.018°
• γ: 116.022 ± 0.019°
• Cell volume: 224.74 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1367
• 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