Information card for entry 1546319

Structure parameters

• Formula: C20 H28 Cl N O4 S
• Calculated formula: C20 H28 Cl N O4 S
• SMILES: ClCCCC[C@@H]1N(S(=O)C(C)(C)C)C(=O)CC[C@H]1C(=O)Oc1ccccc1
• 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: 6.4385 ± 0.0007 Å
• b: 17.461 ± 0.002 Å
• c: 19.3045 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2170.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1958
• Residual factor for significantly intense reflections: 0.1323
• Weighted residual factors for significantly intense reflections: 0.3192
• Weighted residual factors for all reflections included in the refinement: 0.3642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No