Information card for entry 1546294

Structure parameters

• Formula: C29 H40 Br N O5 S
• Calculated formula: C29 H40 Br N O5 S
• SMILES: Brc1ccc(S(=O)(=O)N2C=C(c3ccccc3)OCC(COCC(COCC(C2)(C)C)(C)C)(C)C)cc1
• 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: 14.0045 ± 0.0003 Å
• b: 12.0323 ± 0.0002 Å
• c: 17.8455 ± 0.0004 Å
• α: 90°
• β: 100.017 ± 0.002°
• γ: 90°
• Cell volume: 2961.24 ± 0.11 ų
• Cell temperature: 180.1 ± 0.14 K
• Ambient diffraction temperature: 180.1 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No