Information card for entry 7213386

Structure parameters

• Chemical name: 4-acetylbenzenesulfonyl azide
• Formula: C8 H7 N3 O3 S
• Calculated formula: C8 H7 N3 O3 S
• SMILES: S(=O)(=O)(N=N#N)c1ccc(cc1)C(=O)C
• Title of publication: Crystallographic characterisation of arenesulfonyl azides. Structural and kinetic effects induced by ortho- and para-substituents
• Authors of publication: Besenyei, Gábor; Párkányi, László; Foch, Isabella; Simándi, László I.; Kálmán, Alajos
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1798
• a: 7.083 ± 0.001 Å
• b: 7.309 ± 0.001 Å
• c: 10.28 ± 0.001 Å
• α: 97.73 ± 0.01°
• β: 108.7 ± 0.01°
• γ: 100.06 ± 0.01°
• Cell volume: 485.88 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No