Information card for entry 7150898

Structure parameters

• Formula: C12 H13 N O5
• Calculated formula: C12 H13 N O5
• SMILES: [C@H]12[C@@H](CO[C@]1(C(=O)N2c1ccc(cc1)OC)O)O
• Title of publication: Stereoselective NaN3-catalyzed halonitroaldol-type reaction of azetidine-2,3-diones in aqueous media
• Authors of publication: Alcaide, Benito; Almendros, Pedro; Luna, Amparo; Torres, M. Rosario
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1635 - 1640
• a: 6.566 ± 0.0005 Å
• b: 7.3847 ± 0.0006 Å
• c: 24.1727 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1172.08 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No