Information card for entry 2212347

Structure parameters

• Common name: 5-Methyltropolone
• Chemical name: 2-hydroxy-5-methyl-2,4,6-cycloheptatrien-1-one
• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• SMILES: O=c1c(O)ccc(cc1)C
• Title of publication: 5-Methyltropolone
• Authors of publication: Kubo, Kanji; Matsumoto, Taisuke; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o1063 - o1064
• a: 13.628 ± 0.003 Å
• b: 7.1352 ± 0.0014 Å
• c: 14.663 ± 0.003 Å
• α: 90°
• β: 110.103 ± 0.0011°
• γ: 90°
• Cell volume: 1338.9 ± 0.5 ų
• Cell temperature: 153.1 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: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes