Information card for entry 2231699

Structure parameters

• Common name: liina1
• Chemical name: rac-8a'-Methyl-3',4',8',8a'-tetrahydro-2'<i>H</i>-spiro[[1,3]dioxolane- 2,1'-naphthalen]-6'(7'<i>H</i>)-one
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: O=C1CCC2(C(=C1)CCCC12OCCO1)C
• Title of publication: <i>rac</i>-8a'-Methyl-3',4',8',8a'-tetrahydro-2'<i>H</i>-spiro[[1,3]dioxolane-2,1'-naphthalen]-6'(7'<i>H</i>)-one
• Authors of publication: Werner, Franz; Toon, Liina; Aav, Riina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2460
• a: 9.6841 ± 0.0015 Å
• b: 10.5515 ± 0.0014 Å
• c: 12.8717 ± 0.0019 Å
• α: 102.493 ± 0.004°
• β: 111.938 ± 0.004°
• γ: 98.665 ± 0.004°
• Cell volume: 1151.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes