Information card for entry 4023377

Structure parameters

• Chemical name: (S)-2-(cyclohexylmethyl)-1-(4-nitrobenzenesulfonyl)aziridine
• Formula: C15 H20 N2 O4 S
• Calculated formula: C15 H20 N2 O4 S
• SMILES: S(=O)(=O)(N1C[C@@H]1CC1CCCCC1)c1ccc(N(=O)=O)cc1
• Title of publication: Microwave-Assisted Ring-Opening of Activated Aziridines with Resin-Bound Amines
• Authors of publication: François Crestey; Matthias Witt; Karla Frydenvang; Dan Staerk; Jerzy W. Jaroszewski; Henrik Franzyk
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3566 - 3569
• a: 6.7612 ± 0.0009 Å
• b: 10.0124 ± 0.0011 Å
• c: 12.1054 ± 0.0014 Å
• α: 80.571 ± 0.01°
• β: 87.771 ± 0.009°
• γ: 81.457 ± 0.012°
• Cell volume: 799.35 ± 0.17 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• 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 all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No