Information card for entry 1516002

Structure parameters

• Common name: (Z)-1,2,4,6-tetramethyl-7,7-diphenyl-8-oxa-2,4-diaza-bicyclo (4.2.0)octane-3,5-dione
• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• SMILES: N1(C(=O)[C@]2(C(O[C@]2(N(C1=O)C)C)(c1ccccc1)c1ccccc1)C)C.N1(C(=O)[C@@]2(C(O[C@@]2(N(C1=O)C)C)(c1ccccc1)c1ccccc1)C)C
• Title of publication: Substituent effects on the regioselectivity of the Paternò-Büchi reaction of 5- or/and 6-methyl substituted uracils with 4,4'-disubstituted benzophenones.
• Authors of publication: Kong, Feng-Feng; Zhai, Bao-Chang; Song, Qin-Hua
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2008
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 1332 - 1336
• a: 7.7039 ± 0.0008 Å
• b: 9.868 ± 0.0012 Å
• c: 12.6926 ± 0.0018 Å
• α: 105.832 ± 0.003°
• β: 93.959 ± 0.002°
• γ: 96.639 ± 0.002°
• Cell volume: 917 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No