Information card for entry 1546297

Structure parameters

• Formula: C19 H29 N O4 S
• Calculated formula: C19 H29 N O4 S
• SMILES: S1(=O)(OCC(C)(C)COCC(C)(C)CO/C(c2ccccc2)=C\N=1)C
• Title of publication: Diversity-Oriented Synthesis of Heterocycles and Macrocycles by Controlled Reactions of Oxetanes with α-Iminocarbenes
• Authors of publication: Guarnieri-Ibáñez, Alejandro; Medina, Florian; Besnard, Céline; Kidd, Sarah L.; Spring, David R.; Lacour, Jerome
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 17.4991 ± 0.0002 Å
• b: 5.6744 ± 0.00006 Å
• c: 20.5923 ± 0.0003 Å
• α: 90°
• β: 107.156 ± 0.0013°
• γ: 90°
• Cell volume: 1953.77 ± 0.04 ų
• Cell temperature: 181 ± 2 K
• Ambient diffraction temperature: 181 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No