Information card for entry 4026617

Structure parameters

• Formula: C30 H30 N O8
• Calculated formula: C34 H44 N O8
• SMILES: N1O[C@@H](O[C@H]2[C@@H](CCCC2)c2ccccc2)C[C@@H]([C@H]1CC(C(=O)OC)C(=O)OC)c1cc(OC2CCCC2)c(OC)cc1.N1O[C@H](O[C@@H]2[C@H](CCCC2)c2ccccc2)C[C@H]([C@@H]1CC(C(=O)OC)C(=O)OC)c1cc(OC2CCCC2)c(OC)cc1
• Title of publication: Synthesis of PDE IVb Inhibitors. 1. Asymmetric Synthesis and Stereochemical Assignment of (+)- and (-)-7-[3-(Cyclopentyloxy)-4-methoxyphenyl]hexahydro-3H-pyrrolizin-3-one
• Authors of publication: Alexey Yu. Sukhorukov; Yaroslav D. Boyko; Sema L. Ioffe; Yulia A. Khomutova; Yulia V. Nelyubina; Vladimir A. Tartakovsky
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7893 - 7900
• a: 12.2643 ± 0.001 Å
• b: 12.6227 ± 0.001 Å
• c: 12.7582 ± 0.0011 Å
• α: 63.662 ± 0.001°
• β: 64.383 ± 0.001°
• γ: 67.539 ± 0.001°
• Cell volume: 1551.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No