Information card for entry 7213185

Structure parameters

• Common name: 4,7-dimethylcoumarin anti-HT photodimer
• Formula: C22 H20 O4
• Calculated formula: C22 H20 O4
• SMILES: O1C(=O)C2C(c3ccc(cc13)C)(C)C1C(=O)Oc3cc(ccc3C21C)C
• Title of publication: Chemical insight from crystallographic disorder-structural studies of supramolecular photochemical systems. Part 2. The β-cyclodextrin‒4,7-dimethylcoumarin inclusion complex: a new β-cyclodextrin dimer packing type, unanticipated photoproduct formation, and an examination of guest influence on β-CD dimer packing
• Authors of publication: Brett, Tom J.; Alexander, Jennifer M.; Stezowski, John J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 1095
• a: 9.733 Å
• b: 15.587 Å
• c: 5.722 Å
• α: 90°
• β: 99.184 ± 0.002°
• γ: 90°
• Cell volume: 856.947 ± 0.005 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1746
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.2829
• Weighted residual factors for all reflections included in the refinement: 0.3015
• Goodness-of-fit parameter for all reflections included in the refinement: 2.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No