Information card for entry 2212135

Structure parameters

• Common name: 3-Hydroxytropolone
• Chemical name: 2,7-dihydroxycyclohepta-2,4,6-trien-1-one
• Formula: C7 H6 O3
• Calculated formula: C7 H6 O3
• SMILES: O=c1c(O)ccccc1O
• Title of publication: 3-Hydroxytropolone (2,7-dihydroxycyclohepta-2,4,6-trien-1-one)
• 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: o941 - o943
• a: 4.9981 ± 0.0019 Å
• b: 9.395 ± 0.003 Å
• c: 13.279 ± 0.005 Å
• α: 90°
• β: 96.9657 ± 0.0019°
• γ: 90°
• Cell volume: 618.9 ± 0.4 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: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.107
• 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