Information card for entry 1504665

Structure parameters

• Formula: C15 H15 N O4
• Calculated formula: C15 H15 N O4
• SMILES: c1cc(c(cc1)[C@H]1[C@@H](CCC(=C1C=O)C)C=O)N(=O)=O
• Title of publication: Organocatalytic enantioselective domino Michael-aldol condensation of 5-oxoalkanal and alpha,beta-unsaturated aldehydes. Efficient assembly of densely functionalized cyclohexenes.
• Authors of publication: Hong, Bor-Cherng; Nimje, Roshan Y.; Sadani, Amit A.; Liao, Ju-Hsiou
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2345 - 2348
• a: 7.2909 ± 0.0013 Å
• b: 7.3802 ± 0.0013 Å
• c: 25.433 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1368.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No