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Information card for entry 4035262
Preview
Coordinates | 4035262.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H11 N O2 |
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Calculated formula | C12 H11 N O2 |
SMILES | C1CCc2c(C1=O)c1c(n2O)cccc1 |
Title of publication | Reductive Cyclization of o-Nitroarylated-α,β-unsaturated Aldehydes and Ketones with TiCl<sub>3</sub>/HCl or Fe/HCl Leading to 1,2,3,9-Tetrahydro-4 H-carbazol-4-ones and Related Heterocycles. |
Authors of publication | Qiu, Yun; Dlugosch, Michael; Liu, Xin; Khan, Faiyaz; Ward, Jas S.; Lan, Ping; Banwell, Martin G. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 19 |
Pages of publication | 12023 - 12033 |
a | 8.6966 ± 0.0002 Å |
b | 12.4116 ± 0.0004 Å |
c | 21.1857 ± 0.0007 Å |
α | 90° |
β | 96.602 ± 0.003° |
γ | 90° |
Cell volume | 2271.59 ± 0.12 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 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 | 0.078 |
Residual factor for significantly intense reflections | 0.0568 |
Weighted residual factors for significantly intense reflections | 0.1492 |
Weighted residual factors for all reflections included in the refinement | 0.1637 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4035262.html
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