Information card for entry 7204302

Structure parameters

• Formula: C14 H13 N O5
• Calculated formula: C14 H13 N O5
• SMILES: O=C(O[C@@H]1CO[C@@]21c1ccccc1N(C2=O)C(=O)C)C.O=C(O[C@H]1CO[C@]21c1ccccc1N(C2=O)C(=O)C)C
• 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: 8.366 ± 0.0017 Å
• b: 9.6653 ± 0.0019 Å
• c: 9.7304 ± 0.0019 Å
• α: 68.82 ± 0.03°
• β: 68.35 ± 0.03°
• γ: 68.44 ± 0.03°
• Cell volume: 656.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1138
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No