Information card for entry 7150165

Structure parameters

• Formula: C12 H18 N O4 S
• Calculated formula: C12 H18 N O4 S
• Title of publication: The synthesis of water soluble decalin-based thiols and S-nitrosothiols‒model systems for studying the reactions of nitric oxide with protein thiols.
• Authors of publication: Spivey, Alan C.; Colley, Jacqueline; Sprigens, Lindsey; Hancock, Susan M.; Cameron, D. Stuart; Chigboh, Kordi I.; Veitch, Gemma; Frampton, Christopher S.; Adams, Harry
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1942 - 1952
• a: 10.927 ± 0.008 Å
• b: 8.372 ± 0.006 Å
• c: 14.62 ± 0.01 Å
• α: 90°
• β: 96.444 ± 0.014°
• γ: 90°
• Cell volume: 1329 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No