Information card for entry 1506692

Structure parameters

• Common name: hexahydro-1-benzofuran-3(2H)-one
• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• SMILES: O1[C@@]2(O)[C@@](C)(C(=O)C1)CCCC2.O1[C@]2(O)[C@](C)(C(=O)C1)CCCC2
• Title of publication: Regioselective nucleophilic addition to carbonyl ylide intermediates: a novel diastereoselective synthesis of cycloalkyl fused furan-3-ones.
• Authors of publication: Muthusamy, Sengodagounder; Gnanaprakasam, Boopathy; Suresh, Eringathodi
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 4577 - 4580
• a: 5.9697 ± 0.0005 Å
• b: 13.3048 ± 0.0012 Å
• c: 22.401 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1779.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No