Information card for entry 2012215

Structure parameters

• Chemical name: 4'-{[benzoyl(4-methoxyphenylhydrazono)methyl]sulfonyl}acetanilide
• Formula: C23 H21 N3 O5 S
• Calculated formula: C23 H21 N3 O5 S
• SMILES: S(=O)(=O)(C(=N\Nc1ccc(OC)cc1)/C(=O)c1ccccc1)c1ccc(NC(=O)C)cc1
• Title of publication: X-ray investigations of sulfur-containing fungicides. IV. 4'-{[Benzoyl(4-chlorophenylhydrazono)methyl]sulfonyl}acetanilide and 4'-{[benzoyl(4-methoxyphenylhydrazono)methyl]sulfonyl}acetanilide
• Authors of publication: Wolf, Wojciech M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1112 - 1115
• a: 11.4897 ± 0.0012 Å
• b: 7.4158 ± 0.0009 Å
• c: 25.507 ± 0.003 Å
• α: 90°
• β: 91.53 ± 0.03°
• γ: 90°
• Cell volume: 2172.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes