Information card for entry 7150164

Structure parameters

• Formula: C14 H22 O5 S
• Calculated formula: C14 H22 O5 S
• SMILES: S(=O)(=O)(O[C@H]1C[C@@]23O[C@]3(CC=CC2)C[C@@H]1O)C(C)(C)C.S(=O)(=O)(O[C@@H]1C[C@]23O[C@@]3(CC=CC2)C[C@H]1O)C(C)(C)C
• 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: 6.8076 ± 0.0009 Å
• b: 9.3008 ± 0.0012 Å
• c: 12.201 ± 0.0018 Å
• α: 96.4 ± 0.008°
• β: 105.284 ± 0.009°
• γ: 92.286 ± 0.009°
• Cell volume: 738.62 ± 0.18 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No