Information card for entry 2244003

Structure parameters

• Chemical name: 2-Amino-8-thia-1,5-diazaspiro[4,5]dec-1-en-5-ium chloride monohydrate
• Formula: C7 H16 Cl N3 O S
• Calculated formula: C7 H16 Cl N3 O S
• SMILES: [Cl-].S1CC[N+]2(N=C(N)CC2)CC1.O
• Title of publication: Redetermination of the structure of 2-amino-8-thia-1,5-diazaspiro[4,5]dec-1-en-5-ium chloride monohydrate
• Authors of publication: Kayukova, Lyudmila A.; Yergaliyeva, Elmira M.; Vologzhanina, Anna V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 11.036 ± 0.0018 Å
• b: 10.1005 ± 0.0016 Å
• c: 19.291 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2150.4 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes