Information card for entry 2012871

Structure parameters

• Chemical name: (±)-2,3,4,4a,5,6,7,8-Octahydro-2-oxonaphthalene-1-acetic acid monohydrate
• Formula: C12 H18 O4
• Calculated formula: C12 H18 O4
• SMILES: O=C1C(=C2C(CC1)CCCC2)CC(=O)O.O
• Title of publication: (±)-(2,3,4,4a,5,6,7,8-Octahydro-2-oxonaphthalen-1-yl)acetic acid: hydrogen-bonding pattern of the monohydrate of an unsaturated bicyclic γ-keto acid
• Authors of publication: Lalancette, Roger A.; Brunskill, Andrew P. J.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o491 - o493
• a: 15.153 ± 0.006 Å
• b: 9.386 ± 0.003 Å
• c: 17.122 ± 0.006 Å
• α: 90°
• β: 93.629 ± 0.014°
• γ: 90°
• Cell volume: 2430.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.12
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes