Information card for entry 1505934

Structure parameters

• Formula: C31 H49 N O5
• Calculated formula: C31.014 H49 N O5
• SMILES: O([C@H]1[C@H](C(C)C)CC[C@H](C1)C)CC(=O)N1C[C@H]([C@](C1)(C)[C@H](O)C)c1cc(OC2CCCC2)c(OC)cc1
• Title of publication: Preparation of pyrrolidine-based PDE4 inhibitors via enantioselective conjugate addition of alpha-substituted malonates to aromatic nitroalkenes.
• Authors of publication: Nichols, Paul J.; Demattei, John A.; Barnett, Bradley R.; Lefur, Nicole A.; Chuang, Tsung-Hsun; Piscopio, Anthony D.; Koch, Kevin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1495 - 1498
• a: 7.3633 ± 0.0003 Å
• b: 12.2983 ± 0.0005 Å
• c: 32.9857 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2987.1 ± 0.2 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: 0.1544
• Residual factor for significantly intense reflections: 0.1017
• Weighted residual factors for significantly intense reflections: 0.2608
• Weighted residual factors for all reflections included in the refinement: 0.2973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No