Information card for entry 2004445

Structure parameters

• Chemical name: (6SR,7RS,8SR)-7-methyl-8-phenyl-3-oxabicyclo[4.2.0]oct-1-en-8-ol
• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: C[C@H]1[C@H]2CCOC=C2[C@]1(O)c1ccccc1
• Title of publication: Structural Aspects of the Nucleophilic Attack of Ketone Enolate on Dehydrodihydropyran
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mercier-Girardot, S.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 237 - 244
• a: 16.305 ± 0.007 Å
• b: 10.366 ± 0.004 Å
• c: 6.9 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1166.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.134
• Weighted residual factors for significantly intense reflections: 0.0975
• Goodness-of-fit parameter for all reflections: 1.28
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No