Information card for entry 4034907

Structure parameters

• Chemical name: N-(3-diazo-2-oxopropyl)-4-methyl-N-phenylbenzenesulfonamide
• Formula: C16 H15 N3 O3 S
• Calculated formula: C16 H15 N3 O3 S
• SMILES: S(=O)(=O)(N(c1ccccc1)CC(=O)C=N#N)c1ccc(C)cc1
• Title of publication: α-Arylamino Diazoketones: Diazomethane-Loading Controlled Synthesis, Spectroscopic Investigations, and Structural X-ray Analysis.
• Authors of publication: Castoldi, Laura; Ielo, Laura; Holzer, Wolfgang; Giester, Gerald; Roller, Alexander; Pace, Vittorio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4336 - 4347
• a: 27.52 ± 0.006 Å
• b: 5.4702 ± 0.0011 Å
• c: 21.104 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3177 ± 1.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No