Information card for entry 7208681

Structure parameters

• Formula: C20 H29 N3 O7
• Calculated formula: C20 H29 N3 O7
• SMILES: O=C(Nc1cc(ccc1)C(=O)OC)C(NC(=O)[C@H](NC(=O)OC(C)(C)C)CO)(C)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: 6.037 ± 0.002 Å
• b: 11.169 ± 0.004 Å
• c: 16.091 ± 0.006 Å
• α: 90°
• β: 95.612 ± 0.004°
• γ: 90°
• Cell volume: 1079.8 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No