Information card for entry 7204304

Structure parameters

• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: O=C(N1c2c(cccc2)[C@]2(OC[C@H]2OCCCC)C1=O)C.O=C(N1c2c(cccc2)[C@@]2(OC[C@@H]2OCCCC)C1=O)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: 8.2141 ± 0.0008 Å
• b: 8.7676 ± 0.0008 Å
• c: 12.0117 ± 0.0011 Å
• α: 104.046 ± 0.002°
• β: 105.633 ± 0.002°
• γ: 101.122 ± 0.002°
• Cell volume: 776.65 ± 0.13 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: 0.1514
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2189
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No