Information card for entry 1551398

Structure parameters

• Formula: C17 H18 N2 O3
• Calculated formula: C17 H18 N2 O3
• SMILES: O=C1N[C@H](c2ccc(OCC#C)cc2)CC(=O)N2[C@H]1CCC2
• Title of publication: Nonribosomal biosynthesis of backbone-modified peptides
• Authors of publication: David L. Niquille; Douglas A. Hansen; Takahiro Mori; David Fercher; Hajo Kries; Donald Hilvert
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 282 - 287
• a: 10.5311 ± 0.0001 Å
• b: 6.7935 ± 0.0001 Å
• c: 10.9017 ± 0.0001 Å
• α: 90°
• β: 112.687 ± 0.001°
• γ: 90°
• Cell volume: 719.593 ± 0.015 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0266
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No