Information card for entry 7224967

Structure parameters

• Formula: C15 H19 N5 O3 S2
• Calculated formula: C15 H19 N5 O3 S2
• SMILES: S=C(N=C1SC(C)=CN1)Nc1ccc(N(=O)=O)cc1.O=C(N(C)C)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: 8.5882 ± 0.0006 Å
• b: 9.0566 ± 0.0007 Å
• c: 13.2569 ± 0.0009 Å
• α: 93.909 ± 0.004°
• β: 107.379 ± 0.004°
• γ: 107.982 ± 0.004°
• Cell volume: 921.26 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No