Information card for entry 2014020

Structure parameters

• Common name: diospyrin
• Chemical name: 1',5-dihydroxy-3',7-dimethyl-2,2'-binaphthalene-1,4,5',8'-tetrone
• Formula: C22 H14 O6
• Calculated formula: C22 H14 O6
• SMILES: O=C1C=CC(=O)c2c1cc(c(c2O)C1=CC(=O)c2c(C1=O)cc(cc2O)C)C
• Title of publication: Diospyrin
• Authors of publication: Harrison, William T. A.; Musgrave, Oliver C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o399 - o401
• a: 13.5603 ± 0.001 Å
• b: 7.8549 ± 0.0006 Å
• c: 15.8121 ± 0.0011 Å
• α: 90°
• β: 101.063 ± 0.002°
• γ: 90°
• Cell volume: 1652.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0911
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes