Information card for entry 2204670

Structure parameters

• Chemical name: (4R,9S)-4-Hydroxymethyl-3,8-dioxa-1,6-diazaspiro[4.4]nonane-2,7-dithione monohydrate
• Formula: C6 H10 N2 O4 S2
• Calculated formula: C6 H10 N2 O4 S2
• SMILES: S=C1O[C@H]([C@]2(N1)NC(=S)OC2)CO.O
• Title of publication: (4<i>R</i>,9<i>S</i>)-4-Hydroxymethyl-3,8-dioxa-1,6-diazaspiro[4.4]nonane-2,7-dithione monohydrate
• Authors of publication: Cioci, Gianluca; Leconte, Nicolas; Tatibouët, Arnaud; Rollin, Patrick; Pérez, Serge; Imberty, Anne
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2399 - o2401
• a: 7.036 ± 0.002 Å
• b: 10.336 ± 0.003 Å
• c: 13.814 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1004.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes