Information card for entry 4513928

Structure parameters

• Formula: C17 H14 O2
• Calculated formula: C17 H14 O2
• SMILES: O1[C@]2(Cc3cc(ccc13)C)C(=O)c1ccccc1C2
• Title of publication: NHC-Catalyzed Enantioselective Dearomatizing Hydroacylation of Benzofurans and Benzothiophenes for the Synthesis of Spirocycles
• Authors of publication: Janssen-Müller, Daniel; Fleige, Mirco; Schlüns, Danny; Wollenburg, Marco; Daniliuc, Constantin G.; Neugebauer, Johannes; Glorius, Frank
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5735
• a: 8.6908 ± 0.0004 Å
• b: 10.3574 ± 0.0004 Å
• c: 13.9701 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1257.51 ± 0.09 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: 0.037
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No