Information card for entry 7220430

Structure parameters

• Chemical name: imidazo[4,5-e]thiazolo[2,3-c][1,2,4]triazine-2,8(3H,7H)-dione
• Formula: C11 H19 N5 O3 S
• Calculated formula: C11 H19 N5 O3 S
• SMILES: S1C2N([C@H]3N(C(=O)N([C@H]3NN=2)CC)CC)C(=O)C1.OC.S1C2N([C@@H]3N(C(=O)N([C@@H]3NN=2)CC)CC)C(=O)C1.OC
• 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: 26.71 ± 0.004 Å
• b: 7.5095 ± 0.001 Å
• c: 14.0757 ± 0.0019 Å
• α: 90°
• β: 96.942 ± 0.002°
• γ: 90°
• Cell volume: 2802.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1166
• 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