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Information card for entry 4037098
Preview
Coordinates | 4037098.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H16 N2 O2 |
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Calculated formula | C14 H16 N2 O2 |
SMILES | O(C(=O)/C=C/n1c2c(nc1)cccc2)CCCC |
Title of publication | Copper-Catalyzed Inter/Intramolecular N-Alkenylation of Benzimidazoles via Tandem Processes Involving Selectively Mild Iodination of sp<sup>3</sup> C-H Bond at α-Position of Ester. |
Authors of publication | Lai, Ting-Ting; Xie, Dan; Zhou, Cheng-He; Cai, Gui-Xin |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 19 |
Pages of publication | 8806 - 8815 |
a | 6.88256 ± 0.00013 Å |
b | 11.6354 ± 0.0003 Å |
c | 17.0068 ± 0.0004 Å |
α | 91.8992 ± 0.0018° |
β | 93.0309 ± 0.0017° |
γ | 103.471 ± 0.0018° |
Cell volume | 1321.15 ± 0.05 Å3 |
Cell temperature | 286.21 ± 0.1 K |
Ambient diffraction temperature | 286.21 ± 0.1 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 | 0.0505 |
Residual factor for significantly intense reflections | 0.0483 |
Weighted residual factors for significantly intense reflections | 0.1312 |
Weighted residual factors for all reflections included in the refinement | 0.134 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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