Information card for entry 2007809

Structure parameters

• Common name: (+/-)-cis-10-Carboxymethyl-2-decalone
• Chemical name: (+/-)-cis-4a-carboxymethyloctahydro-2(1H)-napthalenone
• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: O=C1C[C@H]2[C@@](CC1)(CCCC2)CC(=O)O.O=C1C[C@@H]2[C@](CC1)(CCCC2)CC(=O)O
• Title of publication: (±)-<i>cis</i>-10-Carboxymethyl-2-decalone: Catemeric Hydrogen Bonding in an ε-Keto Acid
• Authors of publication: Zewge, Daniel; Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1651 - 1653
• a: 9.182 ± 0.002 Å
• b: 10.917 ± 0.002 Å
• c: 21.955 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2200.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.108
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for significantly intense reflections: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No