Information card for entry 7243415

Structure parameters

• Formula: C13 H15 N5 O S
• Calculated formula: C13 H15 N5 O S
• SMILES: S1\C(N[C@H]2N(C(=O)N([C@@H]12)C)C)=N/N=C/c1ccccc1.S1\C(N[C@@H]2N(C(=O)N([C@H]12)C)C)=N/N=C/c1ccccc1
• Title of publication: Dimroth-type N/S-interchange of N-aminothioglycolurils in the synthesis of 2-hydrazonoimidazo[4,5-d]thiazolones
• Authors of publication: Vinogradova, Ekaterina E.; Gazieva, Galina A.; Izmest'ev, Alexei N.; Karnoukhova, Valentina A.; Kravchenko, Angelina N.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 45
• Pages of publication: 28395 - 28400
• a: 9.7481 ± 0.0005 Å
• b: 9.6628 ± 0.0004 Å
• c: 30.3545 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2859.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No