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Information card for entry 7204236
Preview
Coordinates | 7204236.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H26 Cl N3 O |
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Calculated formula | C23 H26 Cl N3 O |
SMILES | ClC[C@H]1N(n2c(nc3c(c2=O)cccc3)[C@@H](C)C(C)(C)C)[C@@H]1c1ccccc1.ClC[C@@H]1N(n2c(nc3c(c2=O)cccc3)[C@H](C)C(C)(C)C)[C@H]1c1ccccc1 |
Title of publication | Aziridination of β-substituted styrene derivatives with 3-acetoxyaminoquinazolin-4(3H)-ones: probing transition state geometry from changes in diastereoselectivity |
Authors of publication | Atkinson, Robert S.; Fawcett, John; Lochrie, Ian S. T.; Ulukanli, Sabri; Claxton, Thomas A. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2002 |
Journal issue | 4 |
Pages of publication | 819 |
a | 9.75 ± 0.009 Å |
b | 12.881 ± 0.014 Å |
c | 16.715 ± 0.009 Å |
α | 90° |
β | 95.7 ± 0.06° |
γ | 90° |
Cell volume | 2089 ± 3 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0854 |
Residual factor for significantly intense reflections | 0.0558 |
Weighted residual factors for significantly intense reflections | 0.1686 |
Weighted residual factors for all reflections included in the refinement | 0.2373 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
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/7204236.html
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