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Information card for entry 4037570
Preview
Coordinates | 4037570.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H15 N O4 |
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Calculated formula | C14 H15 N O4 |
SMILES | O[C@@]12C(=O)CCC[C@H]2N(c2c1cccc2)C(=O)OC.O[C@]12C(=O)CCC[C@@H]2N(c2c1cccc2)C(=O)OC |
Title of publication | [6π] Photocyclization to cis-Hexahydrocarbazol-4-ones: Substrate Modification, Mechanism, and Scope. |
Authors of publication | Modha, Sachin G.; Pöthig, Alexander; Dreuw, Andreas; Bach, Thorsten |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 3 |
Pages of publication | 1139 - 1153 |
a | 7.1881 ± 0.0019 Å |
b | 16.816 ± 0.006 Å |
c | 10.435 ± 0.004 Å |
α | 90° |
β | 99.549 ± 0.012° |
γ | 90° |
Cell volume | 1243.9 ± 0.7 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0356 |
Residual factor for significantly intense reflections | 0.0333 |
Weighted residual factors for significantly intense reflections | 0.0815 |
Weighted residual factors for all reflections included in the refinement | 0.0832 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4037570.html
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