Information card for entry 7116590

Structure parameters

• Formula: C31 H24 Br N O6
• Calculated formula: C31 H24 Br N O6
• SMILES: Brc1ccc(cc1)C(=O)N[C@]1(Cc2ccccc2)[C@H](c2ccc(OC)cc2)c2cc3OCOc3cc2OC1=O
• Title of publication: Enantioselective synthesis of dihydrocoumarin derivatives by chiral scandium(III)-complex catalyzed inverse-electron-demand hetero-Diels-Alder reaction
• Authors of publication: Haipeng Hu; Yangbin Liu; Jing Guo; Lili Lin; Yali Xu; Xiaohua Liu; Xiaoming Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3835
• a: 9.4993 ± 0.0003 Å
• b: 18.9341 ± 0.0003 Å
• c: 15.0393 ± 0.0002 Å
• α: 90°
• β: 97.203 ± 0.003°
• γ: 90°
• Cell volume: 2683.63 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No