Information card for entry 2008347

Structure parameters

• Common name: (+/-)-10a-Carboxy-1,9,10,10a-tetrahydrophenanthren-3(2H)-one
• Chemical name: (+/-)-10a-Carboxy-1,9,10,10a-tetrahydrophenanthren-3(2H)-one
• Formula: C15 H14 O3
• Calculated formula: C15 H14 O3
• SMILES: O=C1CCC2(C(=C1)c1ccccc1CC2)C(=O)O
• Title of publication: (±)-3-Oxo-1,2,3,9,10,10a-hexahydrophenanthrene-10a-carboxylic acid: catemeric hydrogen bonding in a δ-keto acid
• Authors of publication: Miller, Alan J.; Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 563 - 566
• a: 9.305 ± 0.002 Å
• b: 12.78 ± 0.003 Å
• c: 10.444 ± 0.003 Å
• α: 90°
• β: 101.79 ± 0.02°
• γ: 90°
• Cell volume: 1215.8 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.109
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No