Information card for entry 4028998

Structure parameters

• Formula: C16 H29 N O S
• Calculated formula: C16 H29 N O S
• SMILES: S(=O)(N[C@@H](C(C=C)C=C)C1CCCCC1)C(C)(C)C
• Title of publication: Regio- and stereoselective aminopentadienylation of carbonyl compounds.
• Authors of publication: Bosque, Irene; Bagdatli, Emine; Foubelo, Francisco; Gonzalez-Gomez, Jose C
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1796 - 1804
• a: 10.2041 ± 0.0014 Å
• b: 9.0692 ± 0.0012 Å
• c: 10.6334 ± 0.0015 Å
• α: 90°
• β: 118.081 ± 0.003°
• γ: 90°
• Cell volume: 868.2 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0618
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No