Information card for entry 1516001

Structure parameters

• Common name: (Z)-1,2,4,6-tetramethyl-8,8-diphenyl-7-oxa-2,4-diaza-bicyclo (4.2.0)octane-3,5-dione
• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• SMILES: O=C1N(C)C(=O)[C@@]2([C@@](N1C)(C)C(O2)(c1ccccc1)c1ccccc1)C.O=C1N(C)C(=O)[C@]2([C@](N1C)(C)C(O2)(c1ccccc1)c1ccccc1)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: 16.102 ± 0.002 Å
• b: 10.7697 ± 0.001 Å
• c: 10.9403 ± 0.0012 Å
• α: 90°
• β: 101.787 ± 0.002°
• γ: 90°
• Cell volume: 1857.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.2085
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No