Information card for entry 1549462

Structure parameters

• Formula: C18 H22 O2
• Calculated formula: C18 H22 O2
• SMILES: O=C1CCC2=C1[C@@]13O[C@@]4([C@H](C2)CCC4)C=C1CCCC3.O=C1CCC2=C1[C@]13O[C@]4([C@@H](C2)CCC4)C=C1CCCC3
• 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: 9.7545 ± 0.0005 Å
• b: 9.4518 ± 0.0005 Å
• c: 15.7484 ± 0.0009 Å
• α: 90°
• β: 103.855 ± 0.001°
• γ: 90°
• Cell volume: 1409.72 ± 0.13 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: 0.0497
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No