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Information card for entry 4029209
Preview
Coordinates | 4029209.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H17 N O |
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Calculated formula | C13 H17 N O |
SMILES | O=C1N(C(c2ccccc12)(C)C)C(C)C |
Title of publication | KO(t)Bu-Mediated Synthesis of Dimethylisoindolin-1-ones and Dimethyl-5-phenylisoindolin-1-ones: Selective C-C Coupling of an Unreactive Tertiary sp(3) C-H Bond. |
Authors of publication | Bhakuni, Bhagat Singh; Yadav, Abhimanyu; Kumar, Shailesh; Patel, Saket; Sharma, Shubham; Kumar, Sangit |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 7 |
Pages of publication | 2944 - 2954 |
a | 7.316 ± 0.0003 Å |
b | 19.1541 ± 0.0007 Å |
c | 9.9831 ± 0.0003 Å |
α | 90° |
β | 123.731 ± 0.002° |
γ | 90° |
Cell volume | 1163.44 ± 0.08 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1538 |
Residual factor for significantly intense reflections | 0.0735 |
Weighted residual factors for significantly intense reflections | 0.1127 |
Weighted residual factors for all reflections included in the refinement | 0.1167 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.644 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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