Information card for entry 2210848

Structure parameters

• Common name: 5-Methoxytropolone
• Chemical name: 2-hydroxy-5-methoxy-2,4,6-cycloheptatrien-1-one
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O=c1c(O)ccc(OC)cc1
• Title of publication: 5-Methoxytropolone
• Authors of publication: Kubo, Kanji; Yamamoto, Emi; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4325 - o4326
• a: 8.434 ± 0.002 Å
• b: 7.265 ± 0.002 Å
• c: 12.308 ± 0.003 Å
• α: 90°
• β: 106.976 ± 0.015°
• γ: 90°
• Cell volume: 721.3 ± 0.3 ų
• Cell temperature: 153.1 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 significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes