Information card for entry 7153306

Structure parameters

• Formula: C15 H15 N O5
• Calculated formula: C15 H15 N O5
• SMILES: N(=O)(=O)c1ccc(C[C@H]2[C@@]3(C(=O)CCC3)C(=O)OC2)cc1.N(=O)(=O)c1ccc(C[C@@H]2[C@]3(C(=O)CCC3)C(=O)OC2)cc1
• Title of publication: Intramolecular Michael addition reaction for the synthesis of benzylbutyrolactones.
• Authors of publication: He, Hu; Dai, Li-Xin; You, Shu-Li
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 3207 - 3210
• a: 6.8274 ± 0.0009 Å
• b: 8.8266 ± 0.0011 Å
• c: 23.345 ± 0.003 Å
• α: 90°
• β: 96.661 ± 0.002°
• γ: 90°
• Cell volume: 1397.3 ± 0.3 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: 0.0808
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No