Information card for entry 4023376

Structure parameters

• Chemical name: (S)-2-benzyl-1-(4-nitrobenzenesulfonyl)aziridine
• Formula: C14 H12 N2 O4 S
• Calculated formula: C14 H12 N2 O4 S
• SMILES: S(=O)(=O)(N1C[C@@H]1c1ccccc1)c1ccc(cc1)N(=O)=O
• 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: 6.814 ± 0.0005 Å
• b: 7.477 ± 0.0007 Å
• c: 13.463 ± 0.0009 Å
• α: 90°
• β: 95.487 ± 0.005°
• γ: 90°
• Cell volume: 682.77 ± 0.09 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 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: 0.0236
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No