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Information card for entry 1514202
Preview
Coordinates | 1514202.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H21 N3 O |
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Calculated formula | C18 H21 N3 O |
SMILES | O[C@@]12[C@@H](C[C@@H](n3nnc(c23)c2ccccc2)C=C)CCCC1.O[C@]12[C@H](C[C@H](n3nnc(c23)c2ccccc2)C=C)CCCC1 |
Title of publication | A concomitant allylic azide rearrangement/intramolecular azide-alkyne cycloaddition sequence. |
Authors of publication | Vekariya, Rakesh H; Liu, Ruzhang; Aubé, Jeffrey |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 7 |
Pages of publication | 1844 - 1847 |
a | 15.5492 ± 0.0008 Å |
b | 10.0774 ± 0.0005 Å |
c | 19.0625 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2987 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0326 |
Residual factor for significantly intense reflections | 0.0326 |
Weighted residual factors for significantly intense reflections | 0.0792 |
Weighted residual factors for all reflections included in the refinement | 0.0792 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1514202.html
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