Information card for entry 1545906

Structure parameters

• Formula: C28 H31 Br N2 O5 S2
• Calculated formula: C28 H31 Br N2 O5 S2
• SMILES: Brc1ccc(S(=O)(=O)N[C@H](C2(N(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc3)COC2)C=C(C)C)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: 13.3441 ± 0.0006 Å
• b: 6.3849 ± 0.0002 Å
• c: 16.136 ± 0.0007 Å
• α: 90°
• β: 95.366 ± 0.002°
• γ: 90°
• Cell volume: 1368.77 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No