Information card for entry 7114571

Structure parameters

• Formula: C24 H23 N3 O5
• Calculated formula: C24 H23 N3 O5
• SMILES: C1(C#N)([C@H](c2ccccc2)[C@H]([C@H](c2ccccc2)[C@@H](C(=O)OCC)[C@@]1(C)O)N(=O)=O)C#N
• Title of publication: Asymmetric synthesis of functionalized cyclohexanes bearing five stereocenters via a one-pot organocatalytic Michael-Michael-1,2-addition sequence
• Authors of publication: Pankaj Chauhan; Gregor Urbanietz; Gerhard Raabe; Dieter Enders
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6853
• a: 8.5311 ± 0.0003 Å
• b: 19.2561 ± 0.0008 Å
• c: 13.411 ± 0.0005 Å
• α: 90°
• β: 93.333 ± 0.002°
• γ: 90°
• Cell volume: 2199.38 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No