Information card for entry 1503555

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: 8.4807 ± 0.0006 Å
• b: 8.7173 ± 0.0008 Å
• c: 10.2127 ± 0.0009 Å
• α: 102.494 ± 0.003°
• β: 103.958 ± 0.005°
• γ: 95.693 ± 0.005°
• Cell volume: 706.18 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0883
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No