Information card for entry 2012959

Structure parameters

• Chemical name: 2,3-Dihydro-3,3-dimethylspiro[1H-4-oxanthracene-5,2'-oxiran]-10(5H)-one
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: C1(CCC2=C(C3(c4c(C2=O)cccc4)OC3)O1)(C)C
• Title of publication: 2,3-Dihydro-3,3-dimethylspiro[1<i>H</i>-4-oxanthracene-5,2'-oxiran]-10(5<i>H</i>)-one
• Authors of publication: Ferreira, Vitor F.; Pinto, Antonio V.; Pinto, Maria C. R. F.; da Silva, Milton N.; Skakle, J. M. S.; de Souza, Maria C. B. V.; Wardell, Solange M. S. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o560 - o562
• a: 12.2764 ± 0.0013 Å
• b: 7.8543 ± 0.0009 Å
• c: 13.6935 ± 0.0015 Å
• α: 90°
• β: 101.666 ± 0.002°
• γ: 90°
• Cell volume: 1293.1 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes