Information card for entry 4027252

Structure parameters

• Formula: C32 H41 N O7
• Calculated formula: C32 H41 N O7
• SMILES: O1N(=O)=C([C@H](C[C@@H]1O[C@H]1[C@@H](CCCC1)c1ccccc1)c1cc(OC2CCCC2)c(OC)cc1)CCC(=O)OC
• Title of publication: Synthesis of PDE IVb Inhibitors. 3. Synthesis of (+)-, (-)-, and (\±)-7-[3-(Cyclopentyloxy)-4-methoxyphenyl]hexahydro-3H-pyrrolizin-3-one via Reductive Domino Transformations of 3-β-Carbomethoxyethyl-Substituted Six-Membered Cyclic Nitronates
• Authors of publication: Alexey Yu. Sukhorukov; Yaroslav D. Boyko; Yulia V. Nelyubina; Stephane Gerard; Sema L. Ioffe; Vladimir A. Tartakovsky
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5465 - 5469
• a: 7.7016 ± 0.0003 Å
• b: 13.849 ± 0.0005 Å
• c: 26.611 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2838.31 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No