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Information card for entry 1547585
Preview
Coordinates | 1547585.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H14 N2 O3 |
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Calculated formula | C13 H14 N2 O3 |
SMILES | OC(=O)[C@@]12N(C(=O)c3ncccc3)[C@@H](C1)CCC2.OC(=O)[C@]12N(C(=O)c3ncccc3)[C@H](C1)CCC2 |
Title of publication | Polycyclic Azetidines and Pyrrolidines via Palladium-Catalyzed Intramolecular Amination of Unactivated C(sp3)-H Bonds. |
Authors of publication | Zhao, Jie; Zhao, Xiao-Jing; Cao, Pei; Liu, Ji-Kai; Wu, Bin |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 18 |
Pages of publication | 4880 - 4883 |
a | 6.1525 ± 0.0011 Å |
b | 9.8018 ± 0.0017 Å |
c | 10.5143 ± 0.0019 Å |
α | 99.556 ± 0.002° |
β | 103.113 ± 0.002° |
γ | 102.27 ± 0.002° |
Cell volume | 587.94 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0449 |
Residual factor for significantly intense reflections | 0.0387 |
Weighted residual factors for significantly intense reflections | 0.1133 |
Weighted residual factors for all reflections included in the refinement | 0.118 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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