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Information card for entry 1519320
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Coordinates | 1519320.cif |
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Formula | C16 H22 N2 O2 S |
---|---|
Calculated formula | C16 H22 N2 O2 S |
SMILES | S(=O)(=O)(NN1[C@H]2CC[C@@]1(CC(=C2)C)C)c1ccc(C)cc1.S(=O)(=O)(NN1[C@@H]2CC[C@]1(CC(=C2)C)C)c1ccc(C)cc1 |
Title of publication | 3,5-Dimethyl-8-((p-toluenesulfonato)amino)-8-azabicyclo(3.2.1)oct-2-ene |
Authors of publication | Kilburn, J. D.; Hursthouse, Michael B.; Coles, Simon J.; Berry, M. B.; Patient, L. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2001 |
Pages of publication | 87 |
a | 12.8588 ± 0.0002 Å |
b | 10.7382 ± 0.0002 Å |
c | 23.1122 ± 0.0004 Å |
α | 90° |
β | 93.811 ± 0.003° |
γ | 90° |
Cell volume | 3184.28 ± 0.1 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0492 |
Residual factor for significantly intense reflections | 0.0376 |
Weighted residual factors for significantly intense reflections | 0.0928 |
Weighted residual factors for all reflections included in the refinement | 0.0986 |
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/1519320.html
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