Information card for entry 1546300

Structure parameters

• Formula: C21 H25 N O3 S
• Calculated formula: C21 H25 N O3 S
• SMILES: S(=O)(=O)(N1Cc2ccccc2C2(OCC(C2)(C)C)C1)c1ccc(cc1)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: 10.6084 ± 0.0006 Å
• b: 10.72 ± 0.0005 Å
• c: 10.8762 ± 0.0007 Å
• α: 117.6 ± 0.006°
• β: 110.658 ± 0.005°
• γ: 94.009 ± 0.004°
• Cell volume: 984.19 ± 0.13 ų
• Cell temperature: 179 ± 2 K
• Ambient diffraction temperature: 179 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No