Information card for entry 7112480

Structure parameters

• Formula: C25 H20 O2
• Calculated formula: C25 H20 O2
• SMILES: c1ccc(c2c3cccc4cc5ccccc5c(c34)c12)C(=O)OC(C)(C)C
• Title of publication: A phosphine-mediated reaction of cyclic 1,2-diones and 3-alkyl allenoates: an efficient protocol for benzannulation applicable to the synthesis of polycyclic aromatic hydrocarbons
• Authors of publication: Anu Jose; Jayakrishnan A.J.; Balaraman Vedhanarayanan; Rajeev S.Menon; Sunil Varughese; Eringathodi Suresh; Vijay Nair
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4616
• a: 25.153 ± 0.009 Å
• b: 7.204 ± 0.003 Å
• c: 19.717 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3573 ± 2 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No