Information card for entry 1556163

Structure parameters

• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• SMILES: O(CC)C(=O)/C=C1\c2ccc(OC)cc2OC1=O
• Title of publication: Asymmetric construction of spirocyclopentenebenzofuranone core structures via highly selective phosphine-catalyzed [3 + 2] cycloaddition reactions.
• Authors of publication: Albertshofer, Klaus; Tan, Bin; Barbas, 3rd, Carlos F
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 2958 - 2961
• a: 8.0607 ± 0.0005 Å
• b: 12.2714 ± 0.0007 Å
• c: 11.6095 ± 0.0006 Å
• α: 90°
• β: 91.224 ± 0.003°
• γ: 90°
• Cell volume: 1148.1 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No