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Information card for entry 4036549
Preview
Coordinates | 4036549.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H20 F N3 O5 S |
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Calculated formula | C17 H20 F N3 O5 S |
SMILES | S1C[C@H]2CCO[C@]2(N=C1NC(=O)OC(C)(C)C)c1cc(N(=O)=O)ccc1F |
Title of publication | Expedient Synthesis of Furo[2,3-d][1,3]thiazinamines and Pyrano[2,3-d][1,3]thiazinamines from Enones and Thiourea. |
Authors of publication | Wu, Yong-Jin; Guernon, Jason; Park, Hyunsoo; Thompson, Lorin A. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 8 |
Pages of publication | 3386 - 3390 |
a | 5.8866 ± 0.0002 Å |
b | 8.325 ± 0.0002 Å |
c | 38.2408 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1874.03 ± 0.09 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0272 |
Residual factor for significantly intense reflections | 0.0267 |
Weighted residual factors for significantly intense reflections | 0.0723 |
Weighted residual factors for all reflections included in the refinement | 0.0727 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 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/4036549.html
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Users of the data should acknowledge the original authors of the
structural data.