Information card for entry 1570041

Structure parameters

• Formula: C23 H20 O2
• Calculated formula: C23 H20 O2
• Title of publication: Rearrangement of a carboxy-substituted spiro[4.4]nonatriene to annulated fulvenes through a Pd(ii)-mediated 1,5-vinyl shift.
• Authors of publication: Goyal, Karan; Kukier, Garrett A.; Chen, Xiangyang; Turlik, Aneta; Houk, K. N.; Sarpong, Richmond
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 42
• Pages of publication: 11809 - 11817
• a: 12.9522 ± 0.0003 Å
• b: 8.0449 ± 0.0002 Å
• c: 16.5583 ± 0.0004 Å
• α: 90°
• β: 98.837 ± 0.002°
• γ: 90°
• Cell volume: 1704.88 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No