Information card for entry 7203957

Structure parameters

• Formula: C9 H18 O2
• Calculated formula: C9 H18 O2
• SMILES: OC[C@@H]([C@@H]1[C@@H](O)C(C1)(C)C)C.OC[C@H]([C@H]1[C@H](O)C(C1)(C)C)C
• Title of publication: Samarium(II)-mediated 4-exo-trig cyclisations of unsaturated aldehydes. A stereoselective approach to functionalised cyclobutanols
• Authors of publication: Johnston, Derek; McCusker, Catherine F.; Muir, Kenneth; Procter, David J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 681
• a: 8.254 ± 0.0016 Å
• b: 11.229 ± 0.0015 Å
• c: 20.088 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1861.8 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b n a
• Hall space group symbol: -P 2ac 2b
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No