Information card for entry 1503551

Structure parameters

• Formula: C13 H21 Cl O4
• Calculated formula: C13 H21 Cl O4
• SMILES: [C@H]1([C@H]([C@]([C@@](CC1)(C(=O)OCC)C)(C)O)C(=O)C)Cl.[C@@H]1([C@@H]([C@@]([C@](CC1)(C(=O)OCC)C)(C)O)C(=O)C)Cl
• Title of publication: Access to polyfunctionalized diquinanes, hydrindanes, and decalines via TiCl4 promoted Michael-aldol and Baylis-Hillman reactions.
• Authors of publication: Ressault, Blandine; Jaunet, Alexis; Geoffroy, Philippe; Goudedranche, Sébastien; Miesch, Michel
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 366 - 369
• a: 10.0884 ± 0.0004 Å
• b: 10.8974 ± 0.0006 Å
• c: 14.8238 ± 0.0007 Å
• α: 90°
• β: 119.668 ± 0.003°
• γ: 90°
• Cell volume: 1416.05 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No