Information card for entry 1503550

Structure parameters

• Formula: C12 H17 Cl O3
• Calculated formula: C12 H17 Cl O3
• SMILES: [C@@H]1([C@@H](CC[C@]2([C@@]1(CCC2=O)O)C)Cl)C(=O)C.[C@H]1([C@H](CC[C@@]2([C@]1(CCC2=O)O)C)Cl)C(=O)C
• 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: 7.45 ± 0.0003 Å
• b: 8.4761 ± 0.0004 Å
• c: 10.9301 ± 0.0004 Å
• α: 111.384 ± 0.002°
• β: 90.97 ± 0.003°
• γ: 110.979 ± 0.002°
• Cell volume: 591.39 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No