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Information card for entry 1565264
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Coordinates | 1565264.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Organic |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/1565264.html
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