Information card for entry 7109623

Structure parameters

• Formula: C22 H32 N4 O7
• Calculated formula: C22 H32 N4 O7
• SMILES: CC(C)(C)OC(=O)N[C@@H](C)C(=O)Nc1cc(ccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)OC
• Title of publication: Active ion transporters from readily accessible acyclic octapeptides containing 3-aminobenzoic acid and alanine
• Authors of publication: Bahiru P. Benke; Nandita Madhavan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7340
• a: 12.639 ± 0.002 Å
• b: 10.4737 ± 0.0016 Å
• c: 18.814 ± 0.003 Å
• α: 90°
• β: 90.117 ± 0.007°
• γ: 90°
• Cell volume: 2490.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2144
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No