Information card for entry 7223834

Structure parameters

• Formula: C26 H38 N4 O6
• Calculated formula: C26 H38 N4 O6
• SMILES: O=C(NC(C(=O)N[C@@H](C(C)C)C(=O)OC)(C)C)[C@H](Cc1c2c([nH]c1)cccc2)NC(=O)OC(C)(C)C
• Title of publication: Supramolecular tryptophan-zipper forms a tripeptide as a regular proton transporter
• Authors of publication: Podder, Debasish; Sasmal, Supriya; Maji, Krishnendu; Haldar, Debasish
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 4109
• a: 10.5276 ± 0.0008 Å
• b: 11.0184 ± 0.0008 Å
• c: 12.8075 ± 0.0008 Å
• α: 90°
• β: 100.792 ± 0.007°
• γ: 90°
• Cell volume: 1459.36 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.1416
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No