Information card for entry 7217005

Structure parameters

• Formula: C18 H18 N2 O5 S
• Calculated formula: C18 H20 N2 O5 S
• SMILES: c1(cc(C)ccc1S(=O)(=O)NC)NC(=O)C(c1ccccc1)OC(=O)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: 10.3978 ± 0.0017 Å
• b: 19.453 ± 0.004 Å
• c: 9.6211 ± 0.0019 Å
• α: 90°
• β: 97.179 ± 0.016°
• γ: 90°
• Cell volume: 1930.8 ± 0.6 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: 0.1149
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No