Information card for entry 7120674

Structure parameters

• Formula: C16 H13 Cl N2 O3
• Calculated formula: C16 H13 Cl N2 O3
• SMILES: Clc1ccc(c2cc(N(=O)=O)c3N(C(=O)C)CCc3c2)cc1
• Title of publication: Weak Interactions Controlled C-H Mono-Nitration of Indolines
• Authors of publication: Bose, Anima; Mal, Prasenjit
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.4606 ± 0.0004 Å
• b: 12.8372 ± 0.0004 Å
• c: 11.2997 ± 0.0004 Å
• α: 90°
• β: 106.445 ± 0.002°
• γ: 90°
• Cell volume: 1455.31 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0756
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No