Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515477
Preview
| Coordinates | 1515477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | MJC-4-153-M |
|---|---|
| Chemical name | toste38 |
| Formula | C30 H25 Cl N2 O4 S |
| Calculated formula | C30 H25 Cl N2 O4 S |
| SMILES | COc1ccc(cc1Cl)N1/C(=N/S(=O)(=O)c2ccc(cc2)C)OC(=C\c2ccccc2)/C1c1ccccc1 |
| Title of publication | Enantioselective synthesis of cyclic carbamimidates via a three-component reaction of imines, terminal alkynes, and p-toluenesulfonylisocyanate using a monophosphine gold(I) catalyst(). |
| Authors of publication | Campbell, Matthew J.; Toste, F. Dean |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | 1369 - 1378 |
| a | 11.8193 ± 0.0005 Å |
| b | 11.4475 ± 0.0005 Å |
| c | 19.9444 ± 0.0008 Å |
| α | 90° |
| β | 97.77 ± 0.003° |
| γ | 90° |
| Cell volume | 2673.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204147 (current) | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
1515477.cif |
| 176729 | 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 1. |
1515477.cif |
| 111826 | 2014-04-28 | cif/ Adding structures of 1515477 via cif-deposit CGI script. |
1515477.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.