Information card for entry 2103576

Structure parameters

• Chemical name: benzoyl(3-chlorophenylazo)phenyl(4-tolylsulfonyl)methane
• Formula: C27 H21 Cl N2 O3 S
• Calculated formula: C27 H21 Cl N2 O3 S
• SMILES: S(=O)(=O)(C(N=Nc1cc(Cl)ccc1)(C(=O)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• 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: 14.155 ± 0.002 Å
• b: 9.542 ± 0.001 Å
• c: 18.822 ± 0.001 Å
• α: 90°
• β: 109.82 ± 0.009°
• γ: 90°
• Cell volume: 2391.6 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes