Information card for entry 4030124

Structure parameters

• Formula: C22 H28 N2 O5
• Calculated formula: C22 H28 N2 O5
• SMILES: O1C(=O)[C@H](C[C@H]1C(=O)NC(C)(C)C)c1n(c2c(c1)cccc2)C(=O)OC(C)(C)C
• Title of publication: Synthesis of chiral γ-lactones by one-pot sequential enantioselective organocatalytic michael addition of boronic acids and diastereoselective intramolecular passerini reaction.
• Authors of publication: Bos, Maxence; Riguet, Emmanuel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 10881 - 10889
• a: 9.3395 ± 0.0019 Å
• b: 9.881 ± 0.002 Å
• c: 11.877 ± 0.002 Å
• α: 90°
• β: 101.85 ± 0.03°
• γ: 90°
• Cell volume: 1072.7 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1065
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No