Information card for entry 1508236

Structure parameters

• Formula: C22 H32 O3 S
• Calculated formula: C22 H32 O3 S
• SMILES: S(=O)(=O)(O[C@H]1[C@H](C(=C)C)CC[C@]2(CCC[C@@H]([C@H]12)C)C)c1ccc(cc1)C
• Title of publication: Guided desaturation of unactivated aliphatics.
• Authors of publication: Voica, Ana-Florina; Mendoza, Abraham; Gutekunst, Will R.; Fraga, Jorge Otero; Baran, Phil S.
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 629 - 635
• a: 9.8222 ± 0.001 Å
• b: 6.1623 ± 0.0006 Å
• c: 17.139 ± 0.0017 Å
• α: 90°
• β: 100.004 ± 0.002°
• γ: 90°
• Cell volume: 1021.61 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No