Information card for entry 7154393

Structure parameters

• Formula: C20 H27 N O5
• Calculated formula: C20 H27 N O5
• SMILES: C1(=C(C2=C[C@@H]3[C@H]([C@@H]([C@]2(CC1)O)N(=O)=O)C[C@H](CC3)C(=C)C)C)C(=O)OC
• Title of publication: Organocatalytic diastereoselective synthesis of chiral decalines through the domino Claisen-Schmidt/Henry reaction.
• Authors of publication: Shashank, Adluri B.; Ramachary, Dhevalapally B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 5110 - 5114
• a: 8.981 ± 0.0004 Å
• b: 11.3115 ± 0.0005 Å
• c: 9.4917 ± 0.0007 Å
• α: 90°
• β: 112.099 ± 0.007°
• γ: 90°
• Cell volume: 893.41 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0356
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No