Information card for entry 7150377

Structure parameters

• Formula: C13 H17 N3 O
• Calculated formula: C13 H17 N3 O
• SMILES: O1N2[C@]3([C@@H]([C@@H]1C#N)CCC3)CCC[C@H]2CC#N.O1N2[C@@]3([C@H]([C@H]1C#N)CCC3)CCC[C@@H]2CC#N
• Title of publication: Investigation of conjugate addition/intramolecular nitrone dipolar cycloadditions and their use in the synthesis of dendrobatid alkaloid precursors.
• Authors of publication: Horsley, Helen T.; Holmes, Andrew B.; Davies, John E.; Goodman, Jonathan M.; Silva, María A; Pascu, Sofia I.; Collins, Ian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1258 - 1265
• a: 12.61 ± 0.003 Å
• b: 12.464 ± 0.003 Å
• c: 16.763 ± 0.003 Å
• α: 90°
• β: 107.01 ± 0.03°
• γ: 90°
• Cell volume: 2519.4 ± 1 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 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: 0.1194
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1747
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No