Information card for entry 1546298

Structure parameters

• Formula: C32 H42 N2 O7 S
• Calculated formula: C32 H42 N2 O7 S
• SMILES: S(=O)(=O)(N1C=C(OCC(C)(COCC(COCC(C)(C)C1)(C)C)C)N1C(=O)c2c(cccc2)C1=O)Cc1ccccc1
• 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: 9.20537 ± 0.00016 Å
• b: 23.7526 ± 0.0005 Å
• c: 14.5525 ± 0.0003 Å
• α: 90°
• β: 92.7036 ± 0.0016°
• γ: 90°
• Cell volume: 3178.38 ± 0.11 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0507
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No