Information card for entry 7116470

Structure parameters

• Formula: C25 H26 O2
• Calculated formula: C25 H26 O2
• SMILES: C1(Cc2ccccc2C21C(=O)CC(CC2=O)(C)C)C(=C\c1ccccc1)\C
• Title of publication: Synthesis of spiroindanes by palladium-catalyzed oxidative annulation of non- or weakly activated 1,3-dienes involving C-H functionalization.
• Authors of publication: Khan, Imtiaz; Chidipudi, Suresh Reddy; Lam, Hon Wai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 13
• Pages of publication: 2613 - 2616
• a: 12.4084 ± 0.0005 Å
• b: 6.0932 ± 0.0002 Å
• c: 26.1861 ± 0.0009 Å
• α: 90°
• β: 96.043 ± 0.003°
• γ: 90°
• Cell volume: 1968.85 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No