Information card for entry 4024946

Structure parameters

• Formula: C21 H31 N3 O4
• Calculated formula: C21 H31 N3 O4
• SMILES: O=C1N(CC[C@]21Cc1ccccc1CN2C(=O)C)[C@@H](C)C(=O)NC.OC(C)C
• Title of publication: Tetrahydroisoquinoline-Based Spirocyclic Lactam as a Type II' β-Turn Inducing Peptide Mimetic
• Authors of publication: Giordano Lesma; Nicola Landoni; Tullio Pilati; Alessandro Sacchetti; Alessandra Silvani
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8098 - 8105
• a: 9.8547 ± 0.0014 Å
• b: 10.3222 ± 0.0014 Å
• c: 21.131 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2149.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No