Information card for entry 1508238

Structure parameters

• Formula: C27 H35 N O2 S
• Calculated formula: C27 H35 N O2 S
• SMILES: S(=O)(=O)(NC[C@]1([C@H]2[C@@](c3ccc(C(C)C)cc3CC2)(CC=C1)C)C)c1ccc(C)cc1
• 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: 7.4983 ± 0.0003 Å
• b: 9.7183 ± 0.0003 Å
• c: 32.9845 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2403.6 ± 0.15 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: 0.0356
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No