Information card for entry 4026302

Structure parameters

• Formula: C16 H19 N O2
• Calculated formula: C16 H19 N O2
• SMILES: O1C(=O)[C@H]2CCCC[C@H]3[C@H]2[C@@]1(c1ncccc1)CC3.O1C(=O)[C@@H]2CCCC[C@@H]3[C@@H]2[C@]1(c1ncccc1)CC3
• Title of publication: Formation of Polycyclic Lactones through a Ruthenium-Catalyzed Ring-Closing Metathesis/Hetero-Pauson-Khand Reaction Sequence
• Authors of publication: David F. Finnegan; Marc L. Snapper
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3644 - 3653
• a: 5.2082 ± 0.0005 Å
• b: 24.327 ± 0.002 Å
• c: 10.8755 ± 0.001 Å
• α: 90°
• β: 103.476 ± 0.002°
• γ: 90°
• Cell volume: 1340 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No