Information card for entry 2201052

Structure parameters

• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• SMILES: Oc1c(ccc(O)c1O)C(=O)c1ccccc1.O
• Title of publication: 2,3,4-Trihydroxybenzophenone monohydrate
• Authors of publication: Okabe, Nobuo; Kyoyama, Hasuyo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o565 - o567
• a: 33.365 ± 0.004 Å
• b: 3.991 ± 0.002 Å
• c: 20.837 ± 0.003 Å
• α: 90°
• β: 122.679 ± 0.009°
• γ: 90°
• Cell volume: 2335.4 ± 1.3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes