Information card for entry 2009643

Structure parameters

• Formula: C10 H12 O2
• Calculated formula: C10 H12 O2
• SMILES: CC(c1cccc(=O)c(c1)O)C
• Title of publication: Stable conformations of hinokitiol and tropolone
• Authors of publication: Ohishi, H.; Tsujibo, H.; Inoue, M.; Inamori, Y.; Ishida, N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 587 - 589
• a: 15.968 ± 0.002 Å
• b: 17.035 ± 0.003 Å
• c: 6.453 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90.75 ± 0.01°
• Cell volume: 1755.2 ± 0.5 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: I 1 1 2/b
• Hall space group symbol: -I 2b
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0576
• Goodness-of-fit parameter for significantly intense reflections: 1.232
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No