Information card for entry 4030322

Structure parameters

• Common name: 5-thiosaccharyl-1-methyltetrazole
• Chemical name: 1,2-benzisothiazole 1,1-dioxo 3-(5-thio-1-methyl) tetrazole
• Formula: C9 H7 N5 O2 S2
• Calculated formula: C9 H7 N5 O2 S2
• SMILES: c12c(cccc1)C(=NS2(=O)=O)Sc1nnnn1C
• Title of publication: Structure and Photochemistry of a Saccharyl Thiotetrazole.
• Authors of publication: Ismael, A.; Borba, A.; Henriques, M. S. C.; Paixão, J A; Fausto, R.; Cristiano, M. L. S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 392
• a: 11.4904 ± 0.0003 Å
• b: 9.23 ± 0.0002 Å
• c: 11.485 ± 0.0003 Å
• α: 90°
• β: 106.486 ± 0.0015°
• γ: 90°
• Cell volume: 1167.98 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No