Information card for entry 2210495

Structure parameters

• Chemical name: 1-Benzenesulfonyl-5-chloro-2,4-dimethoxybenzene
• Formula: C14 H13 Cl O4 S
• Calculated formula: C14 H13 Cl O4 S
• SMILES: S(=O)(=O)(c1ccccc1)c1c(OC)cc(OC)c(Cl)c1
• Title of publication: 1-Benzenesulfonyl-5-chloro-2,4-dimethoxybenzene
• Authors of publication: Wu, Ya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4272 - o4273
• a: 7.3423 ± 0.0016 Å
• b: 19.487 ± 0.004 Å
• c: 20.022 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2864.7 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes