Information card for entry 4021394

Structure parameters

• Formula: C18 H27 N O4
• Calculated formula: C18 H27 N O4
• SMILES: [C@H]1([C@@H]2[C@H]3[C@H]4CCCC[C@]4(CC2)[C@@H](C=C(C)C)ON3O1)C(=O)OC.[C@@H]1([C@H]2[C@@H]3[C@@H]4CCCC[C@@]4(CC2)[C@H](C=C(C)C)ON3O1)C(=O)OC
• Title of publication: Tandem Double-Intramolecular [4+2]/[3+2] Cycloadditions of Nitroalkenes. Studies toward a Total Synthesis of Daphnilactone B: Piperidine Ring Construction
• Authors of publication: Scott E. Denmark; Ramil Y. Baiazitov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 593 - 605
• a: 9.906 ± 0.007 Å
• b: 13.089 ± 0.009 Å
• c: 13.69 ± 0.009 Å
• α: 102.783 ± 0.014°
• β: 92.301 ± 0.014°
• γ: 97.012 ± 0.014°
• Cell volume: 1714 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1292
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No