Information card for entry 4021409

Structure parameters

• Formula: C22 H27 Br N2 O5
• Calculated formula: C22 H27 Br N2 O5
• SMILES: Brc1cc2c([C@H](C(=O)N3CCCCC3)C(C(=O)OCC)C(=O)OCC)c[nH]c2cc1
• Title of publication: Catalytic Enantioselective Friedel-Crafts/Michael Addition Reactions of Indoles to Ethenetricarboxylates
• Authors of publication: Shoko Yamazaki; Yuko Iwata
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 739 - 743
• a: 8.006 ± 0.0005 Å
• b: 11.195 ± 0.0008 Å
• c: 13.082 ± 0.0011 Å
• α: 90°
• β: 100.242 ± 0.003°
• γ: 90°
• Cell volume: 1153.82 ± 0.15 ų
• Cell temperature: 298 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: 0.0542
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No