Information card for entry 7105515

Structure parameters

• Common name: 11a
• Formula: C26 H20 O2
• Calculated formula: C26 H20 O2
• SMILES: O=C1C(C2=CCCC2=C1c1ccccc1)(c1ccccc1)c1ccccc1O
• Title of publication: Synthesis of [RhCl(CO)(cyclopentadienone)]2 from [RhCl(cod)]2 and a 1,6-diyne under CO: application to Rh(i)-catalyzed tandem [2+2+1] carbonylative cycloaddition of diynes and Claisen rearrangement
• Authors of publication: Lee, Sang Ick; Fukumoto, Yoshiya; Chatani, Naoto
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 3345 - 3347
• a: 8.6916 ± 0.0002 Å
• b: 8.6917 ± 0.0002 Å
• c: 24.9284 ± 0.0005 Å
• α: 87.5344 ± 0.0012°
• β: 87.5267 ± 0.0012°
• γ: 89.2463 ± 0.0012°
• Cell volume: 1879.59 ± 0.07 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No