Information card for entry 1558441

Structure parameters

• Common name: cis-3-hydroxy-4a,5,6,7,8,8a-hexahydro- 4H-thiochromene-2-carboxylic acid methyl ester
• Formula: C11 H16 O3 S
• Calculated formula: C11 O3 S
• SMILES: S1C(=C(O)C[C@@H]2CCCC[C@H]12)C(=O)OC.S1C(=C(O)C[C@H]2CCCC[C@@H]12)C(=O)OC
• Title of publication: A Sulfur-Stabilized Enol
• Authors of publication: Koskimies, Jorma; Uggla, Rolf; Sundberg, Markku R.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 417 - 422
• a: 11.942 ± 0.009 Å
• b: 5.399 ± 0.001 Å
• c: 17.503 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1128.5 ± 1 ų
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 2.53
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No