Information card for entry 2104233

Structure parameters

• Chemical name: 1-(4-chlorphenylsulfonyl)-ethyl-1-cyanide
• Formula: C9 H8 Cl N O2 S
• Calculated formula: C9 H8 Cl N O2 S
• SMILES: S(=O)(=O)(c1ccc(Cl)cc1)C(C)C#N
• Title of publication: Bitter sweeteners: tetrazole derivatives of arylsulfonylalcanoids ‒ synthesis, structure and comparative study
• Authors of publication: Kalinowska-Tłuścik, Justyna; Jarzembek, Krystyna; Śliwiński, Jan; Oleksyn, Barbara J.; Kozik, Violetta; Polański, Jarosław
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: 760 - 770
• a: 7.077 ± 0.0006 Å
• b: 15.5895 ± 0.0012 Å
• c: 9.3409 ± 0.0007 Å
• α: 90°
• β: 98.114 ± 0.008°
• γ: 90°
• Cell volume: 1020.24 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No