Information card for entry 1570040

Structure parameters

• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• 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: 17.14 ± 0.0002 Å
• b: 8.0962 ± 0.0001 Å
• c: 31.5007 ± 0.0004 Å
• α: 90°
• β: 105.166 ± 0.001°
• γ: 90°
• Cell volume: 4219.07 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No