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Information card for entry 4021568
Preview
Coordinates | 4021568.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H30 Cl N O3 S |
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Calculated formula | C22 H30 Cl N O3 S |
SMILES | c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]([C@H](CC1)O)C1(C2CC3CC1CC(C2)C3)Cl.c1(ccc(cc1)C)S(=O)(=O)N1C[C@@H]([C@@H](CC1)O)C1(C2CC3CC1CC(C2)C3)Cl |
Title of publication | Synthesis of 3,4-Disubstituted Piperidines by Carbonyl Ene and Prins Cyclizations: Switching between Kinetic and Thermodynamic Control with Brønsted and Lewis Acid Catalysts |
Authors of publication | Jodi T. Williams; Perdip S. Bahia; Benson M. Kariuki; Neil Spencer; Douglas Philp; John S. Snaith |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2006 |
Journal volume | 71 |
Pages of publication | 2460 - 2471 |
a | 7.1655 ± 0.0005 Å |
b | 12.5023 ± 0.0008 Å |
c | 12.5225 ± 0.0008 Å |
α | 72.821 ± 0.004° |
β | 73.935 ± 0.005° |
γ | 80.046 ± 0.005° |
Cell volume | 1024.84 ± 0.12 Å3 |
Cell temperature | 299 ± 2 K |
Ambient diffraction temperature | 299 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0489 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.1284 |
Weighted residual factors for all reflections included in the refinement | 0.1331 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
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/4021568.html
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