Information card for entry 7204300

Structure parameters

• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: O=C1Nc2c(cccc2)[C@]1(O)[C@H]1c2ccccc2O[C@@H]1OC.O=C1Nc2c(cccc2)[C@@]1(O)[C@@H]1c2ccccc2O[C@H]1OC
• 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: 15.9269 ± 0.0006 Å
• b: 10.814 ± 0.0002 Å
• c: 8.8675 ± 0.0003 Å
• α: 90°
• β: 101.985 ± 0.001°
• γ: 90°
• Cell volume: 1493.99 ± 0.08 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: 0.1693
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No