Information card for entry 1506466

Structure parameters

• Formula: C19 H17 N O4 S
• Calculated formula: C19 H17 N O4 S
• SMILES: S1C[C@H](N2C(=O)C=C(O[C@H]12)Cc1c2c(ccc1)cccc2)C(=O)OC
• Title of publication: Cycloaddition of delta2-thiazolines and acyl ketenes under acidic conditions results in bicyclic 1,3-oxazinones and not 6-acylpenams as earlier reported.
• Authors of publication: Pemberton, Nils; Emtenäs, Hans; Boström, Dan; Domaille, Peter J.; Greenberg, William A.; Levin, Michael D.; Zhu, Zuolin; Almqvist, Fredrik
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1019 - 1021
• a: 6.4992 ± 0.0001 Å
• b: 14.9706 ± 0.0004 Å
• c: 34.8326 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3389.1 ± 0.12 ų
• Cell temperature: 150 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: 0.0665
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No