Information card for entry 2006908

Structure parameters

• Formula: C14 H16 O3 S
• Calculated formula: C14 H16 O3 S
• SMILES: O=C1CC[C@@]2([C@]1(CC2)S(=O)(=O)c1ccccc1)C
• Title of publication: Intermediates in the Synthesis of (+)-Grandisol. II
• Authors of publication: Zukerman-Schpector, J.; Monteiro, Hugo J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 96 - 97
• a: 7.4828 ± 0.0008 Å
• b: 12.126 ± 0.001 Å
• c: 14.179 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1286.6 ± 0.3 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections: 1.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No