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Information card for entry 4027044
Preview
| Coordinates | 4027044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3,3,7,7-tetramethylhexahydro-1H-[1,4,2]oxazasilino [4,5-d][1,4,2]oxazasilin-9a-yl)methanol |
|---|---|
| Formula | C10 H23 N O3 Si2 |
| Calculated formula | C10 H23 N O3 Si2 |
| SMILES | [Si]1(OCC2(N(C[Si](OC2)(C)C)C1)CO)(C)C |
| Title of publication | Synthesis, Molecular Structure, Conformational Analysis, and Chemical Properties of Silicon-Containing Derivatives of Quinolizidine |
| Authors of publication | Nataliya F. Lazareva; Bagrat A. Shainyan; Uwe Schilde; Nina N. Chipanina; Larisa P. Oznobikhina; Alexander I. Albanov; Erich Kleinpeter |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 2382 - 2388 |
| a | 6.0574 ± 0.0005 Å |
| b | 11.2877 ± 0.0012 Å |
| c | 21.5246 ± 0.0016 Å |
| α | 90° |
| β | 105.601 ± 0.006° |
| γ | 90° |
| Cell volume | 1417.5 ± 0.2 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027044.cif |
| 178449 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70. |
4027044.cif |
| 81112 | 2013-04-14 | cif/ Adding structures of 4027044 via cif-deposit CGI script. |
4027044.cif |
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Users of the data should acknowledge the original authors of the
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