Information card for entry 2204715

Structure parameters

• Common name: Hyperolactone C
• Chemical name: (5S,9S)-9-methyl-2-phenyl-9-vinyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione
• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: O1C(=CC(=O)[C@]21C(=O)OC[C@]2(C)C=C)c1ccccc1
• Title of publication: Hyperolactone C
• Authors of publication: Sara L. Crockett; Wolfgang Schühly; Ferdinand Belaj; Ikhlas A. Khan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2174 - o2176
• a: 6.215 ± 0.007 Å
• b: 7.491 ± 0.007 Å
• c: 14.461 ± 0.015 Å
• α: 90°
• β: 98.68 ± 0.08°
• γ: 90°
• Cell volume: 665.5 ± 1.2 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No