Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030156
Preview
| Coordinates | 4030156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H21 N O5 |
|---|---|
| Calculated formula | C20 H21 N O5 |
| SMILES | C1(=O)C(=C([O-])OC(C)(C)O1)[C@H]1C(=O)C=C[C@@H]1[NH+]1Cc2ccccc2CC1.C1(=O)C(=C([O-])OC(C)(C)O1)[C@@H]1C(=O)C=C[C@H]1[NH+]1Cc2ccccc2CC1 |
| Title of publication | Design and synthesis of donor-acceptor Stenhouse adducts: a visible light photoswitch derived from furfural. |
| Authors of publication | Helmy, Sameh; Oh, Saemi; Leibfarth, Frank A.; Hawker, Craig J.; Read de Alaniz, Javier |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11316 - 11329 |
| a | 7.966 ± 0.01 Å |
| b | 17.26 ± 0.03 Å |
| c | 12.842 ± 0.02 Å |
| α | 90° |
| β | 94.67 ± 0.03° |
| γ | 90° |
| Cell volume | 1760 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0956 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178480 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01. |
4030156.cif |
| 131394 | 2015-02-07 | cif/ Updating files of 4030156, 4030157, 4030158, 4030159, 4030160, 4030161, 4030162, 4030163, 4030164, 4030165, 4030166 Original log message: Adding full bibliography for 4030156--4030166.cif. |
4030156.cif |
| 127421 | 2014-11-16 | cif/ Adding structures of 4030156 via cif-deposit CGI script. |
4030156.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.