Information card for entry 1549457

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: [C@@H]12C=CO[C@@]31[C@H]([C@@H]2C1=CC(=O)CC1)CCC3.[C@H]12C=CO[C@]31[C@@H]([C@H]2C1=CC(=O)CC1)CCC3
• 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: 5.5798 ± 0.0004 Å
• b: 26.592 ± 0.002 Å
• c: 8.0005 ± 0.0006 Å
• α: 90°
• β: 108.656 ± 0.0009°
• γ: 90°
• Cell volume: 1124.72 ± 0.14 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No