Information card for entry 7217004

Structure parameters

• Formula: C10 H10 N4 O2 S
• Calculated formula: C10 H10 N4 O2 S
• SMILES: S1(=O)(=O)c2c(n3nncc3N1C)cc(cc2)C
• Title of publication: A simple copper-catalysed tandem cyclisation of ynamides leading to triazolo-1,2,4-benzothiadiazine-1,1-dioxides in PEG-400 medium
• Authors of publication: Reddy, Alla Siva; Reddy, M. Nagarjuna; Swamy, K. C. Kumara
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 54
• Pages of publication: 28359
• a: 8.0936 ± 0.0011 Å
• b: 21.469 ± 0.003 Å
• c: 6.2322 ± 0.0008 Å
• α: 90°
• β: 95.001 ± 0.011°
• γ: 90°
• Cell volume: 1078.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No