Information card for entry 7245754

Structure parameters

• Chemical name: diethyl 2-acetamido-2-(cyclopropylmethyl)malonate
• Formula: C21 H21 N O4
• Calculated formula: C21 H21 N O4
• 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: 24.533 ± 0.0002 Å
• b: 5.04577 ± 0.00004 Å
• c: 30.1674 ± 0.0003 Å
• α: 90°
• β: 109.516 ± 0.001°
• γ: 90°
• Cell volume: 3519.82 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No