Information card for entry 4022914

Structure parameters

• Formula: C23 H24 Cl3 N O3
• Calculated formula: C23 H24 Cl3 N O3
• SMILES: Cl[C@]12[C@]3(O[C@@H]([C@@H](N3C)C)c3ccccc3)[C@H](Cl)[C@](Cl)(c3c1c(OC)ccc3OC)C2
• 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: 9.3588 ± 0.0002 Å
• b: 12.2372 ± 0.0002 Å
• c: 19.5081 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2234.18 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0558
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No