Information card for entry 1514293

Structure parameters

• Formula: C66 H62 Al Co N2 O8
• Calculated formula: C66 H62 Al Co N2 O8
• SMILES: Cc1cc2C=[N]3c4ccc5c(c4c4c([N]6=Cc7c(O[Al]36(Oc2c(c1)c1c(C)cc(cc1C)C)([O]1CCCC1)[O]1CCCC1)c(cc(c7)C)c1c(C)cc(cc1C)C)ccc1c4cccc1)cccc5.[O]#C[Co](C#[O])(C#[O])C#[O]
• Title of publication: Enantioenriched β-lactone and aldol-type products from regiodivergent carbonylation of racemic cis-epoxides
• Authors of publication: Mulzer, Michael; Ellis, W. Chadwick; Lobkovsky, Emil B.; Coates, Geoffrey W.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1928
• a: 11.5495 ± 0.0011 Å
• b: 21.268 ± 0.002 Å
• c: 28.17 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6919.5 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No