Information card for entry 7152413

Structure parameters

• Common name: N-nosyl 4,4-dimethylpyrrolidine-3-carboxylic acid
• Chemical name: (S)-N-(2-nitrophenylsulphonyl)-4,4-dimethylpyrrolidine-3-carboxylic acid
• Formula: C13 H16 N2 O6 S
• Calculated formula: C13 H16 N2 O6 S
• SMILES: S(=O)(=O)(N1C[C@H](C(C1)(C)C)C(=O)O)c1c(N(=O)=O)cccc1
• Title of publication: Enantioselective synthesis of gabapentin analogues via organocatalytic asymmetric Michael addition of α-branched aldehydes to β-nitroacrylates.
• Authors of publication: Yoshida, Masanori; Masaki, Erika; Ikehara, Hiroto; Hara, Shoji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 27
• Pages of publication: 5289 - 5297
• a: 7.5722 ± 0.0004 Å
• b: 9.8018 ± 0.0005 Å
• c: 10.6602 ± 0.0005 Å
• α: 75.7436 ± 0.0014°
• β: 72.7353 ± 0.0014°
• γ: 80.784 ± 0.0013°
• Cell volume: 729.05 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No