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Information card for entry 4028984
Preview
Coordinates | 4028984.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H34 N2 O2 |
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Calculated formula | C46 H34 N2 O2 |
SMILES | [nH]1c2[C@@H](c3c([C@@H](C(=O)c4ccccc4)[C@@H](c2c2c1cccc2)c1ccccc1CC(=O)c1ccccc1)cccc3)c1c[nH]c2c1cccc2.[nH]1c2[C@H](c3c([C@H](C(=O)c4ccccc4)[C@H](c2c2c1cccc2)c1ccccc1CC(=O)c1ccccc1)cccc3)c1c[nH]c2c1cccc2 |
Title of publication | Synthesis of Benzocyclohepta[b]indoles by Lewis Acid Catalyzed Annulation of Two 3-(1H-Isochromen-1-yl)-1H-indoles. |
Authors of publication | Xie, Ye-Xiang; Tang, Ri-Yuan; Song, Ren-Jie; Xiang, Jian-Nan; Li, Jin-Heng |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 2 |
Pages of publication | 686 - 691 |
a | 16.1459 ± 0.0011 Å |
b | 11.8659 ± 0.0008 Å |
c | 18.6686 ± 0.0012 Å |
α | 90° |
β | 108.086 ± 0.001° |
γ | 90° |
Cell volume | 3399.9 ± 0.4 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0639 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.1042 |
Weighted residual factors for all reflections included in the refinement | 0.1124 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4028984.html
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Users of the data should acknowledge the original authors of the
structural data.