Information card for entry 1546318

Structure parameters

• Formula: C15 H22 N2 O2
• Calculated formula: C15 H22 N2 O2
• SMILES: O=C1N2CCCC[C@H]2[C@@H]2C(=O)N3CCCC[C@H]3[C@H]1C2
• Title of publication: A Two-Directional Synthesis of (+)-β-Isosparteine.
• Authors of publication: Al-Saffar, Firas M; Brown, Richard C. D.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3502 - 3504
• a: 6.08925 ± 0.00015 Å
• b: 10.1967 ± 0.0002 Å
• c: 21.7891 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1352.89 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No