Information card for entry 4022913

Structure parameters

• Formula: C17 H20 Cl N O
• Calculated formula: C17 H20 Cl N O
• SMILES: Cl[C@H]1[C@@]2(O[C@@H]([C@@H](N2C)C)c2ccccc2)[C@H]2C=C[C@@H]1C2
• Title of publication: Chiral Polycyclic Ketones via Desymmetrization of Dihaloolefins
• Authors of publication: Giuseppe Borsato; Anthony Linden; Ottorino De Lucchi; Vittorio Lucchini; David Wolstenholme; Alfonso Zambon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4272 - 4275
• a: 18.0383 ± 0.0003 Å
• b: 18.0383 ± 0.0003 Å
• c: 11.9993 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3381.25 ± 0.12 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No