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Information card for entry 4081371
Preview
Coordinates | 4081371.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H13 N O5 |
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Calculated formula | C14 H13 N O5 |
SMILES | O=C1N(C)C(=O)C(=C(\OC)C(=O)OC)\c2ccccc12 |
Title of publication | Reactivity of Ortho-Palladated Benzamides toward CO, Isocyanides, and Alkynes. Synthesis of Functionalized Isoindolin-1-ones and 4,5-Disubstituted Benzo[c]azepine-1,3-diones |
Authors of publication | Frutos-Pedre Roberto; González-Herrero, Pablo; Vicente, José; Jones, Peter G. |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 16 |
Pages of publication | 4664 |
a | 10.2315 ± 0.0006 Å |
b | 6.8252 ± 0.0004 Å |
c | 18.2358 ± 0.0011 Å |
α | 90° |
β | 104.125 ± 0.006° |
γ | 90° |
Cell volume | 1234.94 ± 0.13 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0374 |
Residual factor for significantly intense reflections | 0.032 |
Weighted residual factors for significantly intense reflections | 0.0859 |
Weighted residual factors for all reflections included in the refinement | 0.0903 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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