Information card for entry 7245753

Structure parameters

• Chemical name: 2-(cyclopropylmethyl)-2-acetamidopropanedioic acid
• Formula: C9 H13 N O5
• Calculated formula: C9 H13 N O5
• SMILES: O=C(O)C(NC(=O)C)(C(=O)O)CC1CC1
• 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: 7.49868 ± 0.00019 Å
• b: 8.0934 ± 0.0002 Å
• c: 9.4854 ± 0.0002 Å
• α: 83.844 ± 0.002°
• β: 73.807 ± 0.002°
• γ: 69.194 ± 0.003°
• Cell volume: 516.76 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No