Information card for entry 2004208

Structure parameters

• Formula: C14 H16.5 O3.25
• Calculated formula: C14 H16.534 O3.267
• Title of publication: (±)-3-Oxo-<i>trans</i>-2-phenylcyclohexaneacetic Acid: Structure and Hydrogen-Bonding Pattern of a Partially Hydrated δ-Keto Acid
• Authors of publication: Coté, M. L.; Lalancette, R. A.; Long, D. J.; Thompson, H. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2615 - 2617
• a: 5.7473 ± 0.0006 Å
• b: 6.8421 ± 0.0008 Å
• c: 32.155 ± 0.004 Å
• α: 90°
• β: 90.634 ± 0.008°
• γ: 90°
• Cell volume: 1264.4 ± 0.3 ų
• Cell temperature: 297 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 significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.06
• Goodness-of-fit parameter for significantly intense reflections: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No