Information card for entry 4028066

Structure parameters

• Formula: C15 H18 Cl3 N O3
• Calculated formula: C15 H18 Cl3 N O3
• SMILES: c1ccccc1COC(=O)N1[C@@H](C)C[C@@](CC1)(C(Cl)(Cl)Cl)O
• Title of publication: Stereoselective Synthesis of Spiropiperidines as BACE-1 Aspartyl Protease Inhibitors via Late Stage N-Arylation of a 1,8-Diazaspiro[4.5]dec-3-en-2-one Pharmacophore
• Authors of publication: Che-Wah Lee; Ricardo Lira; Jason Dutra; Kevin Ogilvie; Brian T. O'Neill; Michael Brodney; Christopher Helal; Joseph Young; Erik Lachapelle; Subas Sakya; John C. Murray
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2661 - 2669
• a: 8.1475 ± 0.0001 Å
• b: 11.0267 ± 0.0002 Å
• c: 19.1568 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1721.05 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No