Information card for entry 4026583

Structure parameters

• Chemical name: Spiro[[1,3]dioxolane-2,7'-tricyclo[6.3.0.0^2,6^]undeca- 1(8),2(6)-diene]
• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: O1C2(OCC1)C1=C(CCC1)C1=C2CCC1
• Title of publication: Quest for Even Higher Stabilized Foiled Carbenes
• Authors of publication: Kuan-Jen Su; Mirjana Pačar; Jean-Luc Mieusset; Vladimir B. Arion; Udo H. Brinker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7491 - 7496
• a: 5.9038 ± 0.0006 Å
• b: 7.6357 ± 0.0009 Å
• c: 11.8298 ± 0.0014 Å
• α: 78.482 ± 0.007°
• β: 82.754 ± 0.007°
• γ: 88.56 ± 0.007°
• Cell volume: 518.37 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No