Information card for entry 1549459

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: C1CC[C@]2([C@@H]1[C@H]1[C@@H]2C=CC2=C1CCC2=O)O.C1CC[C@@]2([C@H]1[C@@H]1[C@H]2C=CC2=C1CCC2=O)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: 10.7209 ± 0.0005 Å
• b: 13.1604 ± 0.0006 Å
• c: 8.2158 ± 0.0004 Å
• α: 90°
• β: 105.789 ± 0.0005°
• γ: 90°
• Cell volume: 1115.44 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No