Information card for entry 4024849

Structure parameters

• Formula: C22 H18 Br2 N2 O5
• Calculated formula: C22 H18 Br2 N2 O5
• SMILES: Brc1cc2c(c([nH]c2cc1)C(=O)OCC)C1(Nc2ccc(Br)cc2C1=O)C(=O)OCC
• Title of publication: Catalytic Direct Acetoxylation of Indoles
• Authors of publication: Ilga Mutule; Edgars Suna; Kristofer Olofsson; Benjamin Pelcman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7195 - 7198
• a: 10.5637 ± 0.0002 Å
• b: 19.8815 ± 0.0006 Å
• c: 11.3971 ± 0.0003 Å
• α: 90°
• β: 117.489 ± 0.0014°
• γ: 90°
• Cell volume: 2123.41 ± 0.09 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections: 1.924
• Goodness-of-fit parameter for significantly intense reflections: 1.706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.693
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No