Information card for entry 2004446

Structure parameters

• Chemical name: (1SR,2RS,8RS)8-methylthio-3-oxatricyclo[6.4.0.0^2,7^]dodec-6-en-1-ol
• Formula: C12 H18 O2 S
• Calculated formula: C12 H18 O2 S
• SMILES: CS[C@]12CCCC[C@@]2([C@H]2C1=CCCO2)O.CS[C@@]12CCCC[C@]2([C@@H]2C1=CCCO2)O
• Title of publication: Structural Aspects of the Nucleophilic Attack of Ketone Enolate on Dehydrodihydropyran
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mercier-Girardot, S.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 237 - 244
• a: 11.031 ± 0.002 Å
• b: 8.3 ± 0.001 Å
• c: 6.625 ± 0.001 Å
• α: 102.37 ± 0.01°
• β: 93.66 ± 0.01°
• γ: 98.31 ± 0.01°
• Cell volume: 583.44 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0375
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.0899
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No