Information card for entry 7116473

Structure parameters

• Formula: C26 H20 O
• Calculated formula: C26 H20 O
• SMILES: [C@]12(C(=O)C=Cc3ccccc13)[C@H](Cc1ccccc21)/C=C/c1ccccc1.[C@@]12(C(=O)C=Cc3ccccc13)[C@@H](Cc1ccccc21)/C=C/c1ccccc1
• 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: 9.3875 ± 0.0003 Å
• b: 10.893 ± 0.0004 Å
• c: 18.522 ± 0.0007 Å
• α: 90°
• β: 95.417 ± 0.003°
• γ: 90°
• Cell volume: 1885.56 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No