Information card for entry 1565264

Structure parameters

• Common name: Organic
• Formula: C19 H16 N6 O4
• Calculated formula: C19 H16 N6 O4
• SMILES: O=C1N(C(=O)c2c1cccc2)CCC(n1nc(nn1)c1ccc(N(=O)=O)cc1)C
• Title of publication: Intermolecular CDC amination of remote and proximal unactivated Csp3–H bonds through intrinsic substrate reactivity – expanding towards a traceless directing group
• Authors of publication: Rajamanickam, Suresh; Saraswat, Mayank; Venkataramani, Sugumar; Patel, Bhisma K.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.6825 ± 0.0008 Å
• b: 13.3272 ± 0.0013 Å
• c: 18.012 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1844.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No