Information card for entry 4026007

Structure parameters

• Formula: C19 H25 N3 O3
• Calculated formula: C19 H25 N3 O3
• SMILES: C1N([C@]2(Cc3ccccc13)C(=O)N(CCC2)[C@@H](C)C(=O)NC)C(=O)C
• Title of publication: Phe-Ala-Based Diazaspirocyclic Lactam as Nucleator of Type II' β-Turn
• Authors of publication: Alessandro Sacchetti; Alessandra Silvani; Giordano Lesma; Tullio Pilati
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 833 - 839
• a: 10.234 ± 0.002 Å
• b: 12.588 ± 0.002 Å
• c: 14.136 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1821.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0576
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No