Information card for entry 1551399

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: O=C1N2[C@H](C(=O)N[C@H](c3ccccc3)C1)CCC2
• 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: 7.1977 ± 0.00006 Å
• b: 9.65236 ± 0.00005 Å
• c: 18.11426 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1258.48 ± 0.014 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No