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Information card for entry 4514832
Preview
Coordinates | 4514832.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H18 N2 O2 S |
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Calculated formula | C12 H18 N2 O2 S |
SMILES | S1(=O)(=O)N([C@H](C[C@H](N1C)c1ccccc1)C)C.S1(=O)(=O)N([C@@H](C[C@@H](N1C)c1ccccc1)C)C |
Title of publication | 1,3-Diamine Formation from an Interrupted Hofmann‒Löffler Reaction: Iodine Catalyst Turnover through Ritter-Type Amination |
Authors of publication | Duhamel, Thomas; Martínez, Mario D.; Sideri, Ioanna K.; Muñiz, Kilian |
Journal of publication | ACS Catalysis |
Year of publication | 2019 |
Journal volume | 9 |
Journal issue | 9 |
Pages of publication | 7741 |
a | 17.0285 ± 0.0007 Å |
b | 6.9101 ± 0.0003 Å |
c | 21.3006 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2506.41 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0304 |
Weighted residual factors for significantly intense reflections | 0.0862 |
Weighted residual factors for all reflections included in the refinement | 0.0874 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71075 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/4514832.html
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