Information card for entry 2103303

Structure parameters

• Chemical name: 5-oxatricyclo[5.1.0.0^1,3^]octane-4-one
• Formula: C7 H8 O2
• Calculated formula: C7 H8 O2
• SMILES: O=C1OC[C@H]2C[C@]32[C@@H]1C3.O=C1OC[C@@H]2C[C@@]32[C@H]1C3
• Title of publication: Crystal structure of 5-oxatricyclo[5.1.0.0^1,3^]octane-4-one: two polymorphs in one crystal
• Authors of publication: Yufit, D. S.; Kozhushkov, S. I.; Howard, J. A. K.; de Meijere, A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: 673 - 676
• a: 9.9533 ± 0.0008 Å
• b: 8.1831 ± 0.0007 Å
• c: 7.8129 ± 0.0006 Å
• α: 90°
• β: 108.61 ± 0.02°
• γ: 90°
• Cell volume: 603.08 ± 0.11 ų
• Cell temperature: 110 ± 0.2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.601
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes