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Information card for entry 4026741
Preview
Coordinates | 4026741.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (2RS,3SR)-2-Methoxy-2,3,6,7-tetraphenyl-3,4-dihydro-1,4-oxazepin-5(2H)-one |
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Formula | C30 H25 N O3 |
Calculated formula | C30 H25 N O3 |
SMILES | O=C1N[C@@H]([C@](OC(=C1c1ccccc1)c1ccccc1)(OC)c1ccccc1)c1ccccc1.O=C1N[C@H]([C@@](OC(=C1c1ccccc1)c1ccccc1)(OC)c1ccccc1)c1ccccc1 |
Title of publication | Nonconcerted Cycloaddition of 2H-Azirines to Acylketenes: A Route to N-Bridgehead Heterocycles |
Authors of publication | Alexander F. Khlebnikov; Mikhail S. Novikov; Viktoriia V. Pakalnis; Dmitry S. Yufit |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 9344 - 9352 |
a | 24.4292 ± 0.0006 Å |
b | 10.281 ± 0.0003 Å |
c | 21.1739 ± 0.0005 Å |
α | 90° |
β | 117.263 ± 0.01° |
γ | 90° |
Cell volume | 4727.2 ± 0.5 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0513 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.1123 |
Weighted residual factors for all reflections included in the refinement | 0.1217 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4026741.html
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Users of the data should acknowledge the original authors of the
structural data.