Information card for entry 1546213

Structure parameters

• Formula: C25 H29 Br N2 O6
• Calculated formula: C25 H29 Br N2 O6
• SMILES: Brc1ccc(C(=O)NC2([C@@H](NC(=O)OCc3ccccc3)CC(=O)OC(C)(C)C)COC2)cc1
• Title of publication: Oxetanyl Amino Acids for Peptidomimetics.
• Authors of publication: Möller, Guido P; Müller, Steffen; Wolfstädter, Bernd T; Wolfrum, Susanne; Schepmann, Dirk; Wünsch, Bernhard; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2510 - 2513
• a: 10.0435 ± 0.0012 Å
• b: 10.7709 ± 0.0014 Å
• c: 24.399 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2639.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No