Information card for entry 1556162

Structure parameters

• Formula: C24 H22 O6
• Calculated formula: C24 H22 O6
• SMILES: O=C1Oc2c([C@]31[C@@H]([C@@H](c1ccccc1)C(=C3)C(=O)OC)C(=O)OCC)cc(C)cc2
• 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: 19.1393 ± 0.0003 Å
• b: 19.1393 ± 0.0003 Å
• c: 10.2697 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3257.92 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No