Information card for entry 1515950

Structure parameters

• Common name: (4R,6S)-4,6-dimethyl-4,6-diphenyl-3,4,6,7- tetrahydropyrano(4,3-g)isochromene-1,9-dione
• Chemical name: (4R,6S)-4,6-dimethyl-4,6-diphenyl-3,4,6,7- tetrahydropyrano[4,3-g]isochromene-1,9-dione
• Formula: C26 H22 O4
• Calculated formula: C26 H22 O4
• SMILES: O=C1OC[C@@](c2cc3[C@@](COC(=O)c3cc12)(c1ccccc1)C)(c1ccccc1)C
• Title of publication: Photo-multicomponent reactions leading to the construction of isocoumarins and large ring lactone precursors
• Authors of publication: Lu, Zhi-Feng; Yue, Jia-Jun; Zhu, Ye; Hu, Hong-Wen; Xu, Jian-Hua
• Journal of publication: Photochemical & Photobiological Sciences
• Year of publication: 2009
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 217
• a: 12.751 ± 0.003 Å
• b: 7.873 ± 0.0016 Å
• c: 20.264 ± 0.004 Å
• α: 90°
• β: 103.84 ± 0.03°
• γ: 90°
• Cell volume: 1975.2 ± 0.8 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: 0.1073
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No