Information card for entry 7110534

Structure parameters

• Common name: syn HH coumarin dimer
• Formula: C18 H12 O4
• Calculated formula: C18 H12 O4
• SMILES: O1C(=O)[C@@H]2[C@H](c3ccccc13)[C@H]1[C@@H]2C(=O)Oc2ccccc12
• Title of publication: Chemical insight from crystallographic disorder: structural studies of a supramolecular β-cyclodextrin/coumarin photochemical system
• Authors of publication: Brett, Tom J.; Alexander, Jennifer M.; Clark, Joanna L.; Ross, II, Charles R.; Harbison, Gerard S.; Stezowski, John J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 1999
• Journal issue: 14
• Pages of publication: 1275 - 1276
• a: 10.512 Å
• b: 11.81 Å
• c: 11.012 Å
• α: 90°
• β: 91.163 ± 0.001°
• γ: 90°
• Cell volume: 1366.82 ± 0.0005 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No