Information card for entry 1546355

Structure parameters

• Formula: C47 H82 N8 O13
• Calculated formula: C47 H82 N8 O13
• SMILES: O=C(N[C@@H](CC(C)C)C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CCCOCC#C)C(=O)N[C@H](C(=O)OC)CC(C)C)CC(C)C)(C)C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CCCN(=O)=O
• Title of publication: Chemoselective Nitrile Oxide-Alkyne 1,3-Dipolar Cycloaddition Reactions from Nitroalkane-Tethered Peptides.
• Authors of publication: Reja, Rahi M.; Sunny, Sereena; Gopi, Hosahudya N.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3572 - 3575
• a: 14.885 ± 0.006 Å
• b: 20.472 ± 0.007 Å
• c: 18.004 ± 0.007 Å
• α: 90°
• β: 91.102 ± 0.013°
• γ: 90°
• Cell volume: 5485 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.4006
• Residual factor for significantly intense reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.3162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No