Information card for entry 4023799

Structure parameters

• Formula: C13 H19 N3 O3
• Calculated formula: C13 H19 N3 O3
• SMILES: O(C(C)(C)C)C(=O)NNC(c1ccccc1)C(=O)N
• Title of publication: Aza-β^3^-cyclotetrapeptides
• Authors of publication: Arnaud Salaün; Clémence Mocquet; Romain Perochon; Aurélien Lecorgne; Barbara Le Grel; Michel Potel; Philippe Le Grel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8579 - 8582
• a: 14.8312 ± 0.0006 Å
• b: 5.7747 ± 0.0003 Å
• c: 17.3257 ± 0.0009 Å
• α: 90°
• β: 106.398 ± 0.002°
• γ: 90°
• Cell volume: 1423.51 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No