Information card for entry 7150375

Structure parameters

• Formula: C13 H17 N3 O
• Calculated formula: C13 H17 N3 O
• SMILES: O1N2[C@@H](CC#N)CCC[C@@]32[C@H]([C@H]1CCC3)C#N.O1N2[C@H](CC#N)CCC[C@]32[C@@H]([C@@H]1CCC3)C#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: 15.582 ± 0.0009 Å
• b: 9.9509 ± 0.0006 Å
• c: 7.9189 ± 0.0005 Å
• α: 90°
• β: 97.128 ± 0.003°
• γ: 90°
• Cell volume: 1218.37 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No