Information card for entry 4519312

Structure parameters

• Common name: S-216
• Formula: C13 H11 N3 O S
• Calculated formula: C13 H11 N3 O S
• SMILES: S1(=NC(=Nc2ccncc12)c1ccccc1)(=O)C
• Title of publication: Acid-Catalyzed Hydrolysis and Intramolecular Cyclization of <i>N</i>-Cyano Sulfoximines for the Synthesis of Thiadiazine 1-Oxides.
• Authors of publication: Oh, In Seok; Seo, Ye Ji; Hyun, Ji Young; Lim, Hwan Jung; Lee, Duck-Hyung; Park, Seong Jun
• Journal of publication: ACS omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 2160 - 2169
• a: 9.9488 ± 0.0006 Å
• b: 12.8366 ± 0.0007 Å
• c: 18.5222 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2365.4 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No