Information card for entry 4030998

Structure parameters

• Formula: C22 H29 N O5
• Calculated formula: C22 H28 N O5
• SMILES: O=C(OC(/C=C/C(=C=C(C(=O)OC)CCCC)C)COC)Nc1ccccc1
• Title of publication: Palladium-Catalyzed Alkoxycarbonylation of Conjugated Enyne Oxiranes: A Diastereoselective Method for the Synthesis of 7-Hydroxy-2,3,5-trienoates.
• Authors of publication: Kuş, Melih; Artok, Levent; Aygün, Muhittin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5494 - 5506
• a: 12.3053 ± 0.0013 Å
• b: 23.4741 ± 0.0016 Å
• c: 7.5861 ± 0.0009 Å
• α: 90°
• β: 92.857 ± 0.009°
• γ: 90°
• Cell volume: 2188.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1656
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No