Information card for entry 1556249

Structure parameters

• Common name: 227b_f1
• Formula: C25 H22 Br N O4
• Calculated formula: C25 H22 Br N O4
• SMILES: Brc1ccccc1[C@H]1[C@H]2C(=O)C[C@@]3(C)[C@@H]1C(=O)N(C)c1ccccc1C(=O)[C@]2(C)C3=O.Brc1ccccc1[C@@H]1[C@@H]2C(=O)C[C@]3(C)[C@H]1C(=O)N(C)c1ccccc1C(=O)[C@@]2(C)C3=O
• Title of publication: Synthesis of indole substituted twistenediones from a 2-quinonyl boronic acid.
• Authors of publication: Rojas-Martín, Jaime; Veguillas, Marcos; Ribagorda, María; Carreño, M Carmen
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5686 - 5689
• a: 8.0904 ± 0.0002 Å
• b: 27.0158 ± 0.0007 Å
• c: 9.5814 ± 0.0002 Å
• α: 90°
• β: 100.78 ± 0.001°
• γ: 90°
• Cell volume: 2057.24 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No