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Information card for entry 4029664
Preview
Coordinates | 4029664.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H21 N O3 S |
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Calculated formula | C22 H21 N O3 S |
SMILES | S(=O)(=O)(N1c2ccccc2COC(C1)c1ccccc1)c1ccc(cc1)C |
Title of publication | Syntheses of Imidazo-, Oxa-, and Thiazepine Ring Systems via Ring-Opening of Aziridines/Cu-Catalyzed C-N/C-C Bond Formation. |
Authors of publication | Ghorai, Manas K.; Sahoo, Ashis Kumar; Bhattacharyya, Aditya |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 14 |
Pages of publication | 6468 - 6479 |
a | 10.2238 ± 0.0017 Å |
b | 16.902 ± 0.003 Å |
c | 10.8891 ± 0.0018 Å |
α | 90° |
β | 94.605 ± 0.003° |
γ | 90° |
Cell volume | 1875.6 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.081 |
Residual factor for significantly intense reflections | 0.0559 |
Weighted residual factors for significantly intense reflections | 0.1352 |
Weighted residual factors for all reflections included in the refinement | 0.2015 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
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/4029664.html
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