Information card for entry 1508237

Structure parameters

• Formula: C27 H35 N O2 S
• Calculated formula: C27 H35 N O2 S
• SMILES: S(=O)(=O)(N1C[C@]2([C@@]3([C@@]1(CCC2)c1c(CC3)cc(cc1)C(C)C)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: 8.724 ± 0.003 Å
• b: 11.713 ± 0.004 Å
• c: 22.823 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2332.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1016
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No