Information card for entry 7153851

Structure parameters

• Common name: 3aE0
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: c1c(ccc(c1OC)OC(C(=C)C)(C)C)O
• Title of publication: Control of reaction pathways in the photochemical reaction of a quinone with tetramethylethylene by metal binding.
• Authors of publication: Yamamoto, Hiroaki; Ohkubo, Kei; Akimoto, Seiji; Fukuzumi, Shunichi; Tsuda, Akihiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 36
• Pages of publication: 7004 - 7017
• a: 7.0639 ± 0.0016 Å
• b: 12.459 ± 0.003 Å
• c: 14.36 ± 0.003 Å
• α: 90°
• β: 99.692 ± 0.002°
• γ: 90°
• Cell volume: 1245.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No