Information card for entry 4107425

Structure parameters

• Formula: C24 H27 N O2 S
• Calculated formula: C24 H27 N O2 S
• SMILES: C1C(=C\c2ccccc2)/[C@H]2C=CCCCC[C@@H]2N1S(=O)(=O)c1ccc(cc1)C.C1C(=C\c2ccccc2)/[C@@H]2C=CCCCC[C@H]2N1S(=O)(=O)c1ccc(cc1)C
• Title of publication: A Cheap Metal for a "Noble" Task: Preparative and Mechanistic Aspects of Cycloisomerization and Cycloaddition Reactions Catalyzed by Low-Valent Iron Complexes
• Authors of publication: Alois Fürstner; Keisuke Majima; Rubén Martín; Helga Krause; Egmont Kattnig; Richard Goddard; Christian W. Lehmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1992 - 2004
• a: 8.3738 ± 0.0002 Å
• b: 12.9293 ± 0.0002 Å
• c: 18.653 ± 0.0004 Å
• α: 90°
• β: 96.274 ± 0.001°
• γ: 90°
• Cell volume: 2007.42 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No