Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8101883
Preview
| Coordinates | 8101883.cif |
|---|
| Chemical name | 3S,4'S,6'S-2-benzyl-3-[(tert-butyldimethylsiloxy)-(2',2'-dimethyl-1,3-dioxolan- 4'-yl)-6'-methyl]-4-[2-(trimethylsilyl)ethoxy]-3.6-dihydro-2H-1,2-oxazine |
|---|---|
| Formula | C28 H49 N O5 Si2 |
| Calculated formula | C28 H49 N O5 Si2 |
| SMILES | [Si](O[C@@H]([C@@H]1N(OCC=C1OCC[Si](C)(C)C)Cc1ccccc1)[C@H]1OC(OC1)(C)C)(C)(C)C(C)(C)C |
| Title of publication | Crystal structure of 3S,4'S,6'S-2-benzyl-3-[(tert-butyl-dimethyl-siloxy)- (2',2'-dimethyl-1,3-dioxolan-4'-yl)-6'-methyl]-4-[2-(trimethylsilyl) ethoxy]-3.6-dihydro-2H-1,2-oxazine, C~28~H~49~NO~5~Si~2~ |
| Authors of publication | Al-Harrasi, A.; Brüdgam, I.; Hartl, H.; Reißig, H.-U. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 1 |
| Pages of publication | 12 - 14 |
| a | 14.325 ± 0.003 Å |
| b | 11.85 ± 0.002 Å |
| c | 19.459 ± 0.004 Å |
| α | 90° |
| β | 102.978 ± 0.005° |
| γ | 90° |
| Cell volume | 3218.8 ± 1.1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0946 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.884 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101883.cif |
| 107946 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101883.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101883.cif |
| 12622 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101883 via cif-deposit CGI script. |
8101883.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.