Information card for entry 7110168

Structure parameters

• Formula: C19 H20 N2 O6 S
• Calculated formula: C19 H20 N2 O6 S
• SMILES: s1cccc1[C@@H]([C@H](C/C(=C\c1ccccc1)C(=O)OCC)N(=O)=O)CN(=O)=O
• Title of publication: Enantioselective desymmetrization of prochiral 1,3-dinitropropanes via organocatalytic allylic alkylation
• Authors of publication: Soumya Jyoti Singha Roy; Santanu Mukherjee
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 50
• Pages of publication: 121
• a: 9.9605 ± 0.0013 Å
• b: 7.5342 ± 0.001 Å
• c: 12.802 ± 0.0016 Å
• α: 90°
• β: 98.095 ± 0.007°
• γ: 90°
• Cell volume: 951.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No