Information card for entry 7120675

Structure parameters

• Formula: C15 H12 N2 O3
• Calculated formula: C15 H12 N2 O3
• SMILES: O=N(=O)c1cc2c(N(C(=O)c3ccccc3)CC2)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: 8.1122 ± 0.0004 Å
• b: 7.8149 ± 0.0003 Å
• c: 10.1296 ± 0.0004 Å
• α: 90°
• β: 102.368 ± 0.002°
• γ: 90°
• Cell volume: 627.27 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No