Information card for entry 4519330

Structure parameters

• Formula: C23 H18 O
• Calculated formula: C23 H18 O
• SMILES: o1c2c(c3cccc(CC4(C=Cc5ccccc45)C)c13)cccc2
• Title of publication: Synthesis of Indenes and Benzofulvenes via a Palladium-Catalyzed Three-Component Reaction
• Authors of publication: Abel-Snape, Xavier; Wycich, Gina; Lautens, Mark
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 3291 - 3301
• a: 8.8621 ± 0.0013 Å
• b: 10.1071 ± 0.0015 Å
• c: 10.9059 ± 0.0015 Å
• α: 93.225 ± 0.004°
• β: 112.881 ± 0.004°
• γ: 109.629 ± 0.004°
• Cell volume: 827.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No