Information card for entry 7120478

Structure parameters

• Formula: C19 H20 Cl N O2 S
• Calculated formula: C19 H20 Cl N O2 S
• SMILES: S(=O)(=O)(N1[C@H](CC(=C(C1)C)C)c1ccccc1)c1ccc(cc1)Cl
• Title of publication: Catalytic Enantioselective Aza-Diels-Alder Reactions of Unactivated Acyclic 1,3-Dienes with Aryl-, Alkenyl-, and Alkyl-Substituted Imines
• Authors of publication: Hatanaka, Yasuo; Nantaku, Shuuto; Nishimura, Yuhki; Otsuka, Tomoyuki; Sekikawa, Tohru
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.465 ± 0.0011 Å
• b: 10.678 ± 0.001 Å
• c: 16.0955 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No