Information card for entry 7154392

Structure parameters

• Formula: C20 H23 N O5
• Calculated formula: C20 H23 N O5
• SMILES: c1(ccccc1)[C@@H]1CC=C2C(=C(CC[C@@]2([C@H]1N(=O)=O)O)C(=O)OCC)C
• 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: 9.1967 ± 0.0005 Å
• b: 10.3931 ± 0.0007 Å
• c: 19.4118 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1855.42 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No