Information card for entry 7224972

Structure parameters

• Formula: C11 H10 N4 O2 S2
• Calculated formula: C11 H10 N4 O2 S2
• SMILES: S1C(=NC(=S)Nc2ccc(N(=O)=O)cc2)NC(=C1)C
• Title of publication: Imine-tautomers of aminothiazole derivatives: intriguing aspects of chemical reactivities
• Authors of publication: Phukan, Nithi; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 3877
• a: 24.018 ± 0.0018 Å
• b: 4.9616 ± 0.0002 Å
• c: 23.5481 ± 0.0018 Å
• α: 90°
• β: 112.834 ± 0.009°
• γ: 90°
• Cell volume: 2586.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No