Information card for entry 1508956

Structure parameters

• Formula: C12 H9 N O4
• Calculated formula: C12 H9 N O4
• SMILES: O1C(=O)N[C@@H]2C=Cc3cc4OCOc4cc3[C@@H]12
• Title of publication: Expedient Synthesis of Chiral Oxazolidinone Scaffolds via Rhodium-Catalyzed Asymmetric Ring-Opening with Sodium Cyanate.
• Authors of publication: Tsui, Gavin Chit; Ninnemann, Nina M.; Hosotani, Akihito; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1064 - 1067
• a: 7.2756 ± 0.0003 Å
• b: 14.0819 ± 0.0006 Å
• c: 19.2518 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1972.43 ± 0.14 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• 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: 0.0263
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No