Information card for entry 2222162

Structure parameters

• Chemical name: 1,3-Dihydroxy-2-methoxymethyl-9,10-anthraquinone
• Formula: C16 H12 O5
• Calculated formula: C16 H12 O5
• SMILES: COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
• Title of publication: 1,3-Dihydroxy-2-methoxymethyl-9,10-anthraquinone from <i>Rennellia elliptica</i> Korth.
• Authors of publication: Ismail, Nor Hadiani; Osman, Che Puteh; Ahmad, Rohaya; Awang, Khalijah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1433 - o1434
• a: 4.6725 ± 0.0001 Å
• b: 39.685 ± 0.001 Å
• c: 6.9869 ± 0.0002 Å
• α: 90°
• β: 107.654 ± 0.002°
• γ: 90°
• Cell volume: 1234.55 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.09
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes