Information card for entry 7220429

Structure parameters

• Chemical name: imidazo[4,5-e]thiazolo[3,2-b][1,2,4]triazine-2,7(1H,6H)-dione
• Formula: C8 H11 N5 O2 S
• Calculated formula: C8 H11 N5 O2 S
• SMILES: S1CC(=O)N2N[C@@H]3N(C(=O)N([C@@H]3N=C12)C)C.S1CC(=O)N2N[C@H]3N(C(=O)N([C@H]3N=C12)C)C
• Title of publication: Synthesis of imidazo[4,5-e]thiazolo[2,3-c]-1,2,4-triazine-2,8-diones via a rearrangement of imidazo[4,5-e]thiazolo[3,2-b]-1,2,4-triazine-2,7-diones in the reaction with isatins
• Authors of publication: Gazieva, Galina A.; Izmest’ev, Alexei N.; Nelyubina, Yulia V.; Kolotyrkina, Natalya G.; Zanin, Igor E.; Kravchenko, Angelina N.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.851 ± 0.0005 Å
• b: 7.736 ± 0.0006 Å
• c: 19.315 ± 0.0014 Å
• α: 90°
• β: 95.218 ± 0.002°
• γ: 90°
• Cell volume: 1019.44 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No