Information card for entry 7117667

Structure parameters

• Chemical name: Dimethyl (2S,3R)-3-(3-bromophenyl)-2-cyano-2-(phenylsulfonyl)cyclopropane-1,1-dicarboxylate
• Formula: C20 H16 Br N O6 S
• Calculated formula: C20 H16 Br N O6 S
• SMILES: Brc1cc([C@@H]2C([C@]2(S(=O)(=O)c2ccccc2)C#N)(C(=O)OC)C(=O)OC)ccc1
• Title of publication: Asymmetric cyclopropanation of conjugated cyanosulfones using a novel cupreine organocatalyst: rapid access to delta^3^-amino acids
• Authors of publication: Lewis S. Aitken; Lisa E. Hammond; Rajkumar Sundaram; Kenneth Shankland; Geoffrey D. Brown; Alexander J. A. Cobb
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13558
• a: 8.30101 ± 0.0001 Å
• b: 10.28989 ± 0.00017 Å
• c: 23.4389 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2002.07 ± 0.05 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 6
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No