Information card for entry 7154730

Structure parameters

• Formula: C17 H19 N3 O5
• Calculated formula: C17 H19 N3 O5
• SMILES: [C@H]1(C(=O)OCC)NC=C(c2onc(c2N(=O)=O)C)[C@@H]1c1ccccc1
• Title of publication: Catalytic enantioselective addition of isocyanoacetate to 3-methyl-4-nitro-5-styrylisoxazoles under phase transfer catalysis conditions.
• Authors of publication: Disetti, Paolo; Moccia, Maria; Salazar Illera, Diana; Suresh, Surisetti; Adamo, Mauro F. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 10609 - 10612
• a: 7.0673 ± 0.0014 Å
• b: 14.647 ± 0.003 Å
• c: 15.48 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1602.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No