Information card for entry 2104229

Structure parameters

• Chemical name: 5-[1-(4-methylphenylsulfonyl)propyl]-1H-tetrazol
• Formula: C11 H14 N4 O2 S
• Calculated formula: C11 H14 N4 O2 S
• SMILES: S(=O)(=O)(C(CC)c1[nH]nnn1)c1ccc(cc1)C
• 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: 10.9886 ± 0.0003 Å
• b: 12.6952 ± 0.0005 Å
• c: 9.6299 ± 0.0002 Å
• α: 90°
• β: 104.535 ± 0.002°
• γ: 90°
• Cell volume: 1300.4 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No