Information card for entry 1549463

Structure parameters

• Formula: C15 H20 O2
• Calculated formula: C15 H20 O2
• SMILES: [C@@]12(CCC[C@H]1C[C@@]1(C(=CC=C2)C(=O)CC1)C)O.[C@]12(CCC[C@@H]1C[C@]1(C(=CC=C2)C(=O)CC1)C)O
• 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: 6.8954 ± 0.0006 Å
• b: 8.3622 ± 0.0008 Å
• c: 12.1458 ± 0.0011 Å
• α: 106.492 ± 0.0011°
• β: 92.7147 ± 0.0011°
• γ: 108.899 ± 0.001°
• Cell volume: 627.79 ± 0.1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No