Information card for entry 1508235

Structure parameters

• Formula: C15 H21 N O2 S
• Calculated formula: C15 H21 N O2 S
• SMILES: S(=O)(=O)(N[C@@H](C1=CCCCC1)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: 8.0945 ± 0.0009 Å
• b: 9.5301 ± 0.001 Å
• c: 9.8131 ± 0.0011 Å
• α: 90°
• β: 96.014 ± 0.001°
• γ: 90°
• Cell volume: 752.83 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No