Information card for entry 4023736

Structure parameters

• Formula: C15 H22 N2 O3
• Calculated formula: C15 H22 N2 O3
• SMILES: O[C@@]12N(CCCC1)C(=O)[C@@H]1[C@@H]3N(C(=O)[C@H]2C1)CCCC3.O[C@]12N(CCCC1)C(=O)[C@H]1[C@H]3N(C(=O)[C@@H]2C1)CCCC3
• Title of publication: Total Synthesis of (±)-α-Isosparteine, (±)-β-Isosparteine, and (±)-Sparteine from a Common Tetraoxobispidine Intermediate
• Authors of publication: Neil R. Norcross; John P. Melbardis; Margarita Ferris Solera; Mark A. Sephton; Colin Kilner; Lev N. Zakharov; Peter C. Astles; Stuart L. Warriner; Paul R. Blakemore
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7939 - 7951
• a: 10.4502 ± 0.0013 Å
• b: 8.407 ± 0.0011 Å
• c: 16.29 ± 0.002 Å
• α: 90°
• β: 103.002 ± 0.002°
• γ: 90°
• Cell volume: 1394.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No