Information card for entry 1507100

Structure parameters

• Formula: C18 H28 O4
• Calculated formula: C18 H28 O4
• SMILES: C(C=C)O[C@H]1[C@]2(CC[C@@]1([C@]13[C@]2(CC[C@]1([C@H](CO3)C)O)C)O)C.C(C=C)O[C@@H]1[C@@]2(CC[C@]1([C@@]13[C@@]2(CC[C@@]1([C@@H](CO3)C)O)C)O)C
• 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: 9.6537 ± 0.0019 Å
• b: 10.664 ± 0.002 Å
• c: 15.994 ± 0.003 Å
• α: 94.77 ± 0.03°
• β: 97.1 ± 0.03°
• γ: 90.01 ± 0.03°
• Cell volume: 1628.2 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2082
• Residual factor for significantly intense reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.3349
• Weighted residual factors for all reflections included in the refinement: 0.3785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No