Information card for entry 7110264

Structure parameters

• Formula: C21 H18 Br N O4
• Calculated formula: C21 H18 Br N O4
• SMILES: Brc1ccc2N(C(=O)[C@]3(OC(=O)C=C(OC)[C@H]3C)c2c1)Cc1ccccc1
• Title of publication: Magnesium(II)-catalyzed asymmetric hetero-Diels-Alder reaction of Brassard's dienes with isatins
• Authors of publication: Jianfeng Zheng; Lili Lin; Yulong Kuang; Jiannan Zhao; Xiaohua Liu; Xiaoming Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 994
• a: 8.1267 ± 0.0003 Å
• b: 14.4806 ± 0.0007 Å
• c: 15.9625 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1878.46 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No