Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1540500
Preview
| Coordinates | 1540500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H14 N2 O3 S |
|---|---|
| Calculated formula | C15 H14 N2 O3 S |
| SMILES | S=C1N(c2ccccc2)C(=O)[C@](N1)(C)c1oc(OC)cc1 |
| Title of publication | Chiral Brønsted acid-catalyzed enantioselective Friedel–Crafts reaction of 2-methoxyfuran with aliphatic ketimines generated in situ |
| Authors of publication | Kondoh, Azusa; Ota, Yusuke; Komuro, Takazumi; Egawa, Fuyuki; Kanomata, Kyohei; Terada, Masahiro |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 1057 |
| a | 6.182 ± 0.005 Å |
| b | 8.842 ± 0.007 Å |
| c | 26.31 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1438 ± 2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540500.cif |
| 175909 | 2016-02-04 | cif/ Updating files of 1540500 Original log message: Adding full bibliography for 1540500.cif. |
1540500.cif |
| 170064 | 2015-11-06 | cif/ Adding structures of 1540500 via cif-deposit CGI script. |
1540500.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.