Information card for entry 1554990

Structure parameters

• Formula: C15 H13 N O4 S
• Calculated formula: C15 H13 N O4 S
• SMILES: s1c([C@H]([C@@H]2C(=O)Oc3c(cccc3)C2)CN(=O)=O)ccc1
• Title of publication: Open-close: an alternative strategy to α-functionalization of lactone via enamine catalysis in one pot under mild conditions.
• Authors of publication: Liu, Yan-Kai; Li, Zhi-Long; Li, Ji-Yao; Feng, Huan-Xi; Tong, Zhi-Ping
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 2022 - 2025
• a: 8.1609 ± 0.0013 Å
• b: 9.0398 ± 0.0014 Å
• c: 19.318 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1425.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.2429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No