Information card for entry 1546295

Structure parameters

• Formula: C32 H42 N2 O7 S
• Calculated formula: C32 H42 N2 O7 S
• SMILES: S(=O)(=O)(N1C=C(OCC(COCC(COCC(C1)(C)C)(C)C)(C)C)N1C(=O)c2ccccc2C1=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: 8.58394 ± 0.00013 Å
• b: 10.36548 ± 0.00013 Å
• c: 19.8233 ± 0.0003 Å
• α: 96.6637 ± 0.0011°
• β: 102.379 ± 0.0013°
• γ: 102.18 ± 0.0012°
• Cell volume: 1659.82 ± 0.04 ų
• Cell temperature: 210 ± 0.14 K
• Ambient diffraction temperature: 210 ± 0.14 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: 0.0412
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No