Information card for entry 2211555

Structure parameters

• Common name: deoxy goniopypyrone
• Chemical name: 8-Hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: c1ccccc1[C@H]1[C@@H]([C@H]2C[C@H](CC(=O)O2)O1)O
• Title of publication: 8-Hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
• Authors of publication: Hari Kumar, B.; Babu Varghese; Jaya Kumar, G.; Ajitha Bai, M. D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5567 - o5569
• a: 7.1313 ± 0.0005 Å
• b: 35.442 ± 0.003 Å
• c: 9.3061 ± 0.0016 Å
• α: 90°
• β: 90.454 ± 0.009°
• γ: 90°
• Cell volume: 2352 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes