Information card for entry 7130188

Structure parameters

• Formula: C29 H23 Cl2 N3 O S
• Calculated formula: C29 H23 Cl2 N3 O S
• SMILES: S1C2N([C@H](c3c4c([nH]c3)cccc4)[C@@H](c3ccccc3)[C@@H](N=2)c2ccoc2)c2c1cccc2.ClCCl
• Title of publication: Catalytic asymmetric inverse-electron-demand aza-Diels–Alder reaction of 1,3-diazadienes with 3-vinylindoles
• Authors of publication: Miao, Yu-Hang; Hua, Yuan-Zhao; Gao, Hao-Jie; Mo, Nan-Nan; Wang, Mincan; Mei, Guang-Jian
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.7321 ± 0.0002 Å
• b: 15.7556 ± 0.0004 Å
• c: 9.1821 ± 0.0002 Å
• α: 90°
• β: 100.916 ± 0.002°
• γ: 90°
• Cell volume: 1240.41 ± 0.05 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2428
• Weighted residual factors for all reflections included in the refinement: 0.2506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No