Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4101978
Preview
| Coordinates | 4101978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H23 N O2 S |
|---|---|
| Calculated formula | C17 H23 N O2 S |
| SMILES | S(C12C3(OCCO3)N(CCCC1)CCC2)c1ccccc1 |
| Title of publication | Synthesis, Structural Analysis, and Reactivity of Bridged Orthoamides by Intramolecular Schmidt Reaction |
| Authors of publication | Michal Szostak; Jeffrey Aubé |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 2530 - 2531 |
| a | 8.0826 ± 0.0017 Å |
| b | 8.2727 ± 0.0017 Å |
| c | 11.499 ± 0.002 Å |
| α | 93.787 ± 0.002° |
| β | 96.492 ± 0.002° |
| γ | 91.748 ± 0.002° |
| Cell volume | 761.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0578 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101978.cif |
| 178765 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/19. |
4101978.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101978.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101978.cif |
| 24797 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101978 via cif-deposit CGI script. |
4101978.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.