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Information card for entry 4031932
Preview
| Coordinates | 4031932.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | diethoxy N,N'-di(chloroacetyl)bispidine |
|---|---|
| Formula | C15 H24 Cl2 N2 O4 |
| Calculated formula | C15 H24 Cl2 N2 O4 |
| SMILES | C(=O)(CCl)N1CC2CN(CC(C1)C2(OCC)OCC)C(=O)CCl |
| Title of publication | Conformational Study of N,N'-Diacyl Bispidines and Dioxo Bis-bispidines: Planar Chirality and Molecular Switching. |
| Authors of publication | Wang, Zhuo; Islam, Md Jahirul; Vukotic, V. Nicholas; Revington, Matthew J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 7 |
| Pages of publication | 2981 - 2986 |
| a | 8.2504 ± 0.0011 Å |
| b | 9.6655 ± 0.0013 Å |
| c | 11.6169 ± 0.0015 Å |
| α | 100.467 ± 0.001° |
| β | 91.12 ± 0.001° |
| γ | 107.542 ± 0.001° |
| Cell volume | 865.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031932.cif |
| 181438 | 2016-04-04 | cif/ Updating files of 4031931, 4031932 Original log message: Adding full bibliography for 4031931--4031932.cif. |
4031932.cif |
| 178850 | 2016-03-22 | cif/ Adding structures of 4031932 via cif-deposit CGI script. |
4031932.cif |
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Users of the data should acknowledge the original authors of the
structural data.