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Information card for entry 1553075
Preview
Coordinates | 1553075.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H9 N7 O |
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Calculated formula | C9 H9 N7 O |
SMILES | O[C@@H]([C@@H](c1ccccc1)N=N#N)c1nnn[nH]1.O[C@H]([C@H](c1ccccc1)N=N#N)c1nnn[nH]1 |
Title of publication | Regio- and stereoselective synthesis of α-hydroxy-β-azido tetrazoles |
Authors of publication | Quinodoz, Pierre; Lo, Cheikh; Kletskii, Mikhail; Burov, Oleg; Marrot, Jérôme; Couty, François |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | 5 |
Pages of publication | 492 |
a | 9.9162 ± 0.0008 Å |
b | 14.8123 ± 0.0011 Å |
c | 7.3118 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1073.97 ± 0.15 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0476 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0819 |
Weighted residual factors for all reflections included in the refinement | 0.0874 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1553075.html
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