Information card for entry 7245756

Structure parameters

• Chemical name: 2-acetamido-3-cyclopropylpropanoic acid
• Formula: C8 H13 N O3
• Calculated formula: C8 H13 N O3
• 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: 14.6622 ± 0.0001 Å
• b: 11.4293 ± 0.0001 Å
• c: 21.6168 ± 0.0001 Å
• α: 90°
• β: 90.601 ± 0.001°
• γ: 90°
• Cell volume: 3622.32 ± 0.04 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No