Information card for entry 7208680

Structure parameters

• Formula: C21 H28 N4 O6
• Calculated formula: C21 H28 N4 O6
• SMILES: O(C(=O)c1cc(NC(=O)C(NC(=O)[C@H](NC(=O)OC(C)(C)C)CC#N)(C)C)ccc1)C
• Title of publication: mABA inserted supramolecular triple helix formation in the solid state in synthetic tripeptides containing β-cyanoalanine and Aib as corner residues
• Authors of publication: Konar, Anita Dutt
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6689
• a: 6.0152 ± 0.0011 Å
• b: 12.442 ± 0.002 Å
• c: 29.838 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2233.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No