Information card for entry 1520277

Structure parameters

• Formula: C22 H16 O4
• Calculated formula: C22 H16 O4
• SMILES: c12ccccc1C(=O)O[C@@H]([C@@H](c1ccccc1)OC2=O)c1ccccc1.c12ccccc1C(=O)O[C@H]([C@H](c1ccccc1)OC2=O)c1ccccc1
• Title of publication: C22H16O4
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Tomkinson, N.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 420
• a: 9.7058 ± 0.0003 Å
• b: 14.181 ± 0.0005 Å
• c: 11.9258 ± 0.0004 Å
• α: 90°
• β: 91.715 ± 0.002°
• γ: 90°
• Cell volume: 1640.71 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No