Information card for entry 4101438

Structure parameters

• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: O=C1OC(C2=C1C=CCC(C=C2)(C)C)c1ccccc1
• Title of publication: Sequential rearrangement of 1,2,4Z,7-tetraenes involving [1,5]-hydrogen migration and electrocyclization: an efficient synthesis of eight-membered cyclic compounds.
• Authors of publication: Ma, Shengming; Gu, Zhenhua
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 15
• Pages of publication: 4942 - 4943
• a: 6.7357 ± 0.0008 Å
• b: 19.494 ± 0.002 Å
• c: 11.5301 ± 0.0014 Å
• α: 90°
• β: 101.969 ± 0.002°
• γ: 90°
• Cell volume: 1481.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0894
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No