Information card for entry 7159935

Structure parameters

• Formula: C14 H13 Br Cl N O4
• Calculated formula: C14 H13 Br Cl N O4
• SMILES: Brc1cc(Cl)c2c([nH]c(c2C(=O)OCC)C(=O)OCC)c1
• Title of publication: K₂CO₃-mediated annulation of 1,3-acetonedicarboxylates with 2-fluoro-1-nitroarenes: synthesis of indoles.
• Authors of publication: Chang, Meng-Yang; Ho, Chin-Huey; Chen, Hsing-Yin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 20
• Pages of publication: 4108 - 4122
• a: 7.4292 ± 0.0003 Å
• b: 16.5544 ± 0.0008 Å
• c: 12.3299 ± 0.0005 Å
• α: 90°
• β: 96.297 ± 0.004°
• γ: 90°
• Cell volume: 1507.26 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No