Information card for entry 4101800

Structure parameters

• Formula: C14 H18 O2
• Calculated formula: C14 H18 O2
• SMILES: C1(=O)C(c2cc(O)ccc12)(CCC)CCC
• Title of publication: Pd-Catalyzed Intramolecular Acylation of Aryl Bromides via C-H Functionalization: A Highly Efficient Synthesis of Benzocyclobutenones
• Authors of publication: Paula Álvarez-Bercedo; Areli Flores-Gaspar; Arkaitz Correa; Ruben Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 466 - 467
• a: 8.7295 ± 0.0003 Å
• b: 9.1322 ± 0.0004 Å
• c: 15.4663 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1232.97 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No