Information card for entry 2232073

Structure parameters

• Chemical name: (2,4-Dihydroxy-6-methoxyphenyl)(3,5-dihydroxyphenyl)methanone monohydrate
• Formula: C14 H14 O7
• Calculated formula: C14 H14 O7
• SMILES: COc1cc(O)cc(c1C(=O)c1cc(O)cc(c1)O)O.O
• Title of publication: (2,4-Dihydroxy-6-methoxyphenyl)(3,5-dihydroxyphenyl)methanone monohydrate
• Authors of publication: Nargis, Jamila; Wong, Keng-Chong; Khairuddin, Melati; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2717 - o2718
• a: 7.7087 ± 0.0001 Å
• b: 8.405 ± 0.0001 Å
• c: 11.238 ± 0.0001 Å
• α: 82.401 ± 0.001°
• β: 75.57 ± 0.001°
• γ: 67.842 ± 0.001°
• Cell volume: 652.486 ± 0.014 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes