Information card for entry 7245755

Structure parameters

• Chemical name: [Ac-b-cyclopropyl-(R,S)-Ala-OH], 2-(cyclopropylmethyl)-2-acetamidopropanedioic acid hydrate
• Formula: C9 H15 N O6
• Calculated formula: C9 H15 N O6
• SMILES: OC(=O)C(NC(=O)C)(C(=O)O)CC1CC1.O
• Title of publication: Supramolecular synthon hierarchy in cyclopropyl-containing peptide-derived compounds
• Authors of publication: Bojarska, Joanna; Wolf, Wojciech M.; Fruziński, Andrzej; Kaczmarek, Krzysztof; Lesnikowski, Zbigniew J.; Kraj, Agata; Zielenkiewicz, Piotr; Madura, Izabela Dorota; Borowiecki, Paweł; Remko, Milan; Breza, Martin
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 13.7292 ± 0.0001 Å
• b: 10.9084 ± 0.0001 Å
• c: 14.8292 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2220.87 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No