Information card for entry 1546214

Structure parameters

• Formula: C24 H30 Br N3 O5
• Calculated formula: C24 H30 Br N3 O5
• SMILES: Brc1ccc(NC(=O)NC2(COC2)[C@@H](NC(=O)OC(C)(C)C)COCc2ccccc2)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: 9.6689 ± 0.0005 Å
• b: 13.7338 ± 0.0007 Å
• c: 17.9303 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2381 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0229
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No