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Information card for entry 4032893
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Coordinates | 4032893.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | ye617 |
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Formula | C16 H15 N O2 S |
Calculated formula | C16 H15 N O2 S |
SMILES | C1CCCCC21c1c(C(=O)O2)c(c2ccccc2)sn1 |
Title of publication | Synthesis of Bicyclic Isothiazoles through an Intramolecular Rhodium-Catalyzed Transannulation of Cyanothiadiazoles. |
Authors of publication | Seo, Boram; Kim, Hyunseok; Kim, Ya Gob; Baek, Yonghyeon; Um, Kyusik; Lee, Phil Ho |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 19 |
Pages of publication | 10574 - 10582 |
a | 7.0936 ± 0.0003 Å |
b | 9.3673 ± 0.0004 Å |
c | 10.8449 ± 0.0004 Å |
α | 103.189 ± 0.0014° |
β | 97.273 ± 0.0016° |
γ | 90.9588 ± 0.0016° |
Cell volume | 695.19 ± 0.05 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0788 |
Residual factor for significantly intense reflections | 0.0732 |
Weighted residual factors for significantly intense reflections | 0.2082 |
Weighted residual factors for all reflections included in the refinement | 0.2182 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
Diffraction radiation wavelength | 0.71073 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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