Information card for entry 1507475

Structure parameters

• Formula: C58 H42 N2 O4
• Calculated formula: C58 H42 N2 O4
• SMILES: O1Cc2c(nc(cc2)c2ccccc2)c2nc(ccc2COC(=O)c2c(c3c(C1=O)ccc1ccccc31)c1c(cc2)cccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: A Novel Axially Chiral 2,2‘-BipyridineN,N‘-Dioxide. Its Preparation and Use for Asymmetric Allylation of Aldehydes with Allyl(trichloro)silane as a Highly Efficient Catalyst
• Authors of publication: Shimada, Toyoshi; Kina, Asato; Ikeda, Syushiro; Hayashi, Tamio
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 16
• Pages of publication: 2799
• a: 8.9674 ± 0.0001 Å
• b: 20.8342 ± 0.0002 Å
• c: 23.2481 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4343.41 ± 0.09 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No