Information card for entry 4119503

Structure parameters

• Formula: C16 H14 N2 O2 S2
• Calculated formula: C16 H14 N2 O2 S2
• SMILES: O=S(=O)(N1C(=Nc2ccccc2)SC(=C1)c1ccccc1)C
• Title of publication: Transannulation of 1-Sulfonyl-1,2,3-triazoles with Heterocumulenes
• Authors of publication: Stepan Chuprakov; Sen Wai Kwok; Valery V. Fokin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4652 - 4655
• a: 11.284 ± 0.0009 Å
• b: 8.3762 ± 0.0008 Å
• c: 32.86 ± 0.003 Å
• α: 90°
• β: 93.525 ± 0.001°
• γ: 90°
• Cell volume: 3100 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0917
• 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: No