Information card for entry 1507101

Structure parameters

• Formula: C12 H20 O2
• Calculated formula: C12 H20 O2
• SMILES: [C@@]12(CCC[C@H](C1)[C@H]1[C@@H]2[C@H](CCC1)O)O.[C@]12(CCC[C@@H](C1)[C@@H]1[C@H]2[C@@H](CCC1)O)O
• Title of publication: Samarium diiodide coupling of enones: a remarkable cascade sequence.
• Authors of publication: Howells, Dean M.; Barker, Sarah M.; Watson, Faye C.; Light, Mark E.; Hursthouse, Michael B.; Kilburn, Jeremy D.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 1943 - 1945
• a: 12.081 ± 0.002 Å
• b: 8.9358 ± 0.0018 Å
• c: 11.019 ± 0.002 Å
• α: 90°
• β: 113.24 ± 0.03°
• γ: 90°
• Cell volume: 1093 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.1316
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No