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Information card for entry 4028465
Preview
Coordinates | 4028465.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H15 N3 O |
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Calculated formula | C10 H15 N3 O |
SMILES | O=C(Nc1ncccc1)NCCCC |
Title of publication | Association of N-(Pyridin-2-yl),N'-substituted Ureas with 2-Amino-1,8-naphthyridines and Benzoates: NMR and Quantum Chemical Studies of the Substituent Effect on Complexation |
Authors of publication | Borys Ośmiałowski; Karina Mroczyńska; Erkki Kolehmainen; Magdalena Kowalska; Arto Valkonen; Marek Pietrzak; Kari Rissanen |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 7582 - 7593 |
a | 12.8161 ± 0.0003 Å |
b | 5.1702 ± 0.0001 Å |
c | 15.4402 ± 0.0003 Å |
α | 90° |
β | 92.666 ± 0.001° |
γ | 90° |
Cell volume | 1021.99 ± 0.04 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
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 | 0.044 |
Residual factor for significantly intense reflections | 0.0371 |
Weighted residual factors for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections included in the refinement | 0.096 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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