Information card for entry 7204423

Structure parameters

• Formula: C16 H22 N2 O5
• Calculated formula: C16 H22 N2 O5
• SMILES: COC(=O)c1cccc(c1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
• Title of publication: Parallel ??-sheet assemblage in a model dipeptide: an X-ray diffraction study
• Authors of publication: Kundu, Sandip Kumar; Mazumdar, Pooja Anjali; Das, Amit Kumar; Bertolasi, Valerio; Pramanik, Animesh
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 9
• Pages of publication: 1602
• a: 5.092 ± 0.0002 Å
• b: 28.9279 ± 0.0009 Å
• c: 5.7024 ± 0.0002 Å
• α: 90°
• β: 90.021 ± 0.002°
• γ: 90°
• Cell volume: 839.97 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0376
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No