Information card for entry 7107882

Structure parameters

• Formula: C16 H N O6 S
• Calculated formula: C16 H13 N O6 S
• SMILES: s1c(ccc1)[C@@H]1OC(=O)C[C@@]1(c1ccc(N(=O)=O)cc1)C(=O)OC
• Title of publication: Catalytic, enantio- and diastereoselective synthesis of Y-butyrolactones incorporating quaternary stereocentres
• Authors of publication: Francesco Manoni; Claudio Cornaggia; James Murray; Sean Tallon; Stephen J. Connon
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6502
• a: 12.4236 ± 0.0004 Å
• b: 8.6723 ± 0.0003 Å
• c: 15.4909 ± 0.0004 Å
• α: 90°
• β: 111.688 ± 0.001°
• γ: 90°
• Cell volume: 1550.86 ± 0.08 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: 0.031
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.782
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No