Information card for entry 1507102

Structure parameters

• Formula: C12 H20 O2
• Calculated formula: C12 H20 O2
• SMILES: [C@@]12([C@@H]3[C@H](CCC[C@@H]3[C@H](C1)CCC2)O)O.[C@]12([C@H]3[C@@H](CCC[C@H]3[C@@H](C1)CCC2)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: 22.1999 ± 0.0019 Å
• b: 5.9517 ± 0.0006 Å
• c: 16.3776 ± 0.0019 Å
• α: 90°
• β: 93.251 ± 0.005°
• γ: 90°
• Cell volume: 2160.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No