Information card for entry 2009650

Structure parameters

• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• SMILES: OC(=O)[C@@H]([C@H]1[C@H](C)CCC1=O)C
• Title of publication: Stereochemistry of the Carroll rearrangement: structure of (+)-(2<i>R</i>)-2-[(1<i>R</i>,5<i>R</i>)-5-methyl-2-oxocyclopentyl]propionic acid, C~9~H~14~O~3~
• Authors of publication: Ouvrard, N.; Baldy, A.; Rodriguez, J.; Santelli, M.; Feneau-Dupont, J.; Declercq, J.-P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 624 - 625
• a: 7.335 ± 0.001 Å
• b: 9.277 ± 0.001 Å
• c: 13.211 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 899 ± 0.2 ų
• Cell temperature: 291 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.066
• Goodness-of-fit parameter for significantly intense reflections: 0.4
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No