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Information card for entry 7153921
Preview
Coordinates | 7153921.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H13 N O |
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Calculated formula | C14 H13 N O |
SMILES | C1(=O)C(=C\C2=CCCC2)/c2ccccc2N1 |
Title of publication | Triflic acid-promoted cycloisomerization of 2-alkynylphenyl isothiocyanates and isocyanates: a novel synthetic method for a variety of indole derivatives. |
Authors of publication | Saito, Takao; Sonoki, Yoshihiko; Otani, Takashi; Kutsumura, Noriki |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2014 |
Journal volume | 12 |
Journal issue | 42 |
Pages of publication | 8398 - 8407 |
a | 10.8131 ± 0.0016 Å |
b | 6.5022 ± 0.001 Å |
c | 16.577 ± 0.003 Å |
α | 90° |
β | 105.352 ± 0.002° |
γ | 90° |
Cell volume | 1123.9 ± 0.3 Å3 |
Cell temperature | 291 K |
Ambient diffraction temperature | 291 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 | 0.0994 |
Residual factor for significantly intense reflections | 0.0659 |
Weighted residual factors for significantly intense reflections | 0.1605 |
Weighted residual factors for all reflections included in the refinement | 0.1829 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.895 |
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/7153921.html
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Users of the data should acknowledge the original authors of the
structural data.