Information card for entry 4506858

Structure parameters

• Common name: C2-tail
• Formula: C28 H34 N2 O6
• Calculated formula: C28 H34 N2 O6
• SMILES: C1(=O)C2(Cc3c(ccc(c3C2)OCC)OCC)NC(=O)C2(Cc3c(ccc(c3C2)OCC)OCC)N1
• Title of publication: Organic Crystal Engineering with 1,4-Piperazine-2,5-diones. 8. Synthesis, Crystal Packing, and Thermochemistry of Piperazinediones Derived from 2-Amino-4,7-dialkoxyindan-2-carboxylic Acids
• Authors of publication: Wells, Kirk E.; Weatherhead, Robin A.; Murigi, Francis N.; Nichol, Gary S.; Carducci, Michael D.; Selby, Hugh D.; Mash, Eugene A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 5056
• a: 9.8429 ± 0.0013 Å
• b: 6.119 ± 0.0008 Å
• c: 21.635 ± 0.003 Å
• α: 90°
• β: 91.328 ± 0.002°
• γ: 90°
• Cell volume: 1302.7 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No