Information card for entry 7150163

Structure parameters

• Formula: C16 H27 N O6 S
• Calculated formula: C16 H27 N O6 S
• SMILES: S(N=O)C12CCCCC2(OCC(OCC(=O)O)COC)CCCC1
• 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: 15.095 ± 0.001 Å
• b: 10.338 ± 0.006 Å
• c: 11.718 ± 0.005 Å
• α: 90°
• β: 97.582 ± 0.004°
• γ: 90°
• Cell volume: 1812.6 ± 1.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2759
• Weighted residual factors for all reflections included in the refinement: 0.295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No