Information card for entry 4125096

Structure parameters

• Formula: C10 H14 O5
• Calculated formula: C10 H14 O5
• SMILES: O=C(OC)/C(=C/O/C=C(/C(=O)OC)C)C
• Title of publication: Radical Isomerization and Cycloisomerization Initiated by H• Transfer.
• Authors of publication: Li, Gang; Kuo, Jonathan L.; Han, Arthur; Abuyuan, Janine M.; Young, Lily C.; Norton, Jack R.; Palmer, Joshua H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7698 - 7704
• a: 3.9342 ± 0.0005 Å
• b: 27.324 ± 0.003 Å
• c: 9.9305 ± 0.0014 Å
• α: 90°
• β: 96.314 ± 0.0015°
• γ: 90°
• Cell volume: 1061 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No