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Information card for entry 7126916
Preview
Coordinates | 7126916.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H17 Cl2 N O2 S |
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Calculated formula | C14 H17 Cl2 N O2 S |
Title of publication | Synthesis and hetero-Diels-Alder reactions of enantiomerically pure dihydro-1<i>H</i>-azepines. |
Authors of publication | Craig, Donald; Spreadbury, Samuel R. J.; White, Andrew J. P. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2020 |
Journal volume | 56 |
Journal issue | 68 |
Pages of publication | 9803 - 9806 |
a | 11.9152 ± 0.0007 Å |
b | 7.6328 ± 0.0005 Å |
c | 16.9893 ± 0.0011 Å |
α | 90° |
β | 93.025 ± 0.006° |
γ | 90° |
Cell volume | 1542.96 ± 0.17 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0778 |
Residual factor for significantly intense reflections | 0.0615 |
Weighted residual factors for significantly intense reflections | 0.1388 |
Weighted residual factors for all reflections included in the refinement | 0.1485 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
256013 (current) | 2020-09-06 | cif/ Updating files of 7126916, 7126917, 7126918, 7126919 Original log message: Adding full bibliography for 7126916--7126919.cif. |
7126916.cif |
254292 | 2020-07-15 | cif/ Adding structures of 7126916, 7126917, 7126918, 7126919 via cif-deposit CGI script. |
7126916.cif |
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Users of the data should acknowledge the original authors of the
structural data.