Information card for entry 7217003

Structure parameters

• Formula: C16 H14 N4 O2 S
• Calculated formula: C16 H14 N4 O2 S
• SMILES: S1(=O)(=O)c2ccc(cc2n2nnc(c2N1C)c1ccccc1)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: 7.1492 ± 0.0007 Å
• b: 7.7691 ± 0.0008 Å
• c: 14.105 ± 0.002 Å
• α: 97.012 ± 0.01°
• β: 102.997 ± 0.01°
• γ: 98.628 ± 0.008°
• Cell volume: 744.79 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No