Information card for entry 7116471

Structure parameters

• Formula: C24 H23 Cl O2
• Calculated formula: C24 H23 Cl O2
• SMILES: C1(Cc2ccccc2C21C(=O)CC(CC2=O)(C)C)C(=C\c1ccccc1)\Cl
• 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: 12.4763 ± 0.0003 Å
• b: 6.01195 ± 0.00015 Å
• c: 26.1383 ± 0.0008 Å
• α: 90°
• β: 97.18 ± 0.003°
• γ: 90°
• Cell volume: 1945.18 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No