Information card for entry 2010977

Structure parameters

• Formula: C20 H24 O2
• Calculated formula: C20 H24 O2
• SMILES: Oc1c(c2c(c3c1C[C@@H](C3=O)C)C(=C)CC[C@H]1[C@@H]2C1(C)C)C
• Title of publication: [1a(1aα,5β,9aα)]-1,1a,4,5,7,8,9,9a-Octahydro-3-hydroxy-1,1,2,5-tetramethyl-7-methylene-6<i>H</i>-cyclopropa[3,4]cyclohept[1,2-<i>e</i>]inden-6-one
• Authors of publication: Do Valle, N. T.; De Simone, C. A.; Pereira, M. A.; Goulart, M. O. F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 566 - 567
• a: 13.378 ± 0.002 Å
• b: 13.378 ± 0.002 Å
• c: 18.803 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3365.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No