Information card for entry 2103574

Structure parameters

• Chemical name: benzoyl(4-nitrophenylhydrazono)phenylsulfonylmethane
• Formula: C20 H15 N3 O5 S
• Calculated formula: C20 H15 N3 O5 S
• SMILES: S(=O)(=O)(/C(=N\Nc1ccc(N(=O)=O)cc1)C(=O)c1ccccc1)c1ccccc1
• Title of publication: X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones
• Authors of publication: Wolf, W. M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 54 - 62
• a: 14.8351 ± 0.0007 Å
• b: 6.0456 ± 0.0005 Å
• c: 21.0161 ± 0.0012 Å
• α: 90°
• β: 98.613 ± 0.006°
• γ: 90°
• Cell volume: 1863.6 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes