Information card for entry 1549464

Structure parameters

• Formula: C15 H20 O2
• Calculated formula: C15 H20 O2
• SMILES: [C@H]12CCC[C@]31C=C[C@@H]([C@@H]1[C@@](C2)(C)CCC1=O)O3
• Title of publication: Modular access to functionalized 5-8-5 fused ring systems <i>via</i> a photoinduced cycloisomerization reaction.
• Authors of publication: Salvati, Anna E.; Law, James A.; Liriano, Josue; Frederich, James H.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5389 - 5393
• a: 10.3761 ± 0.0013 Å
• b: 10.82 ± 0.0014 Å
• c: 10.8988 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1223.6 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No