Information card for entry 7159936

Structure parameters

• Formula: C18 H12 Cl2 N2 O3
• Calculated formula: C18 H12 Cl2 N2 O3
• SMILES: Clc1c2n3c(C(=O)Nc2ccc1)c(c1c3cccc1Cl)C(=O)OCC
• 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: 8.2481 ± 0.0002 Å
• b: 10.2725 ± 0.0002 Å
• c: 10.6752 ± 0.0002 Å
• α: 68.739 ± 0.002°
• β: 77.265 ± 0.002°
• γ: 87.293 ± 0.002°
• Cell volume: 821.66 ± 0.03 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No