Information card for entry 7204303

Structure parameters

• Formula: C22 H23 N O6
• Calculated formula: C22 H23 N O6
• SMILES: O1c2c([C@H]([C@@]3(O)c4c(N(C3=O)C(=O)C)cccc4)[C@H]1OCCCCO)cccc2.O1c2c([C@@H]([C@]3(O)c4c(N(C3=O)C(=O)C)cccc4)[C@@H]1OCCCCO)cccc2
• Title of publication: Photoinduced [2+2] cycloadditions (the Paterno–Büchi reaction) of 1-acetylisatin with enol ethers—regioselectivity, diastereoselectivity and acid catalysed transformations of the spirooxetane products
• Authors of publication: Zhang, Yan; Xue, Jie; Gao, Yi; Fun, Hoong-Kun; Xu, Jian-Hua
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 345 - 353
• a: 19.817 ± 0.001 Å
• b: 11.7579 ± 0.0006 Å
• c: 8.9452 ± 0.0003 Å
• α: 90°
• β: 96.358 ± 0.002°
• γ: 90°
• Cell volume: 2071.47 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2382
• Residual factor for significantly intense reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.2726
• Weighted residual factors for all reflections included in the refinement: 0.3411
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No