Information card for entry 7153305

Structure parameters

• Formula: C18 H15 N O5
• Calculated formula: C18 H15 N O5
• SMILES: O=C1OC[C@H]([C@@H]1C(=O)c1ccccc1)Cc1ccc(N(=O)=O)cc1.O=C1OC[C@@H]([C@H]1C(=O)c1ccccc1)Cc1ccc(N(=O)=O)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: 5.8692 ± 0.0011 Å
• b: 7.6984 ± 0.0014 Å
• c: 34.643 ± 0.007 Å
• α: 90°
• β: 94.634 ± 0.003°
• γ: 90°
• Cell volume: 1560.2 ± 0.5 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: 0.0919
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No