Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206772
Preview
| Coordinates | 7206772.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H16 F N3 O2 |
|---|---|
| Calculated formula | C27 H16 F N3 O2 |
| SMILES | c12c(nc3n(nc(c3c1c1ccc(F)cc1)C)c1ccccc1)c1c(C(=O)C2=O)cccc1 |
| Title of publication | l-Proline-catalysed sequential four-component “on water” protocol for the synthesis of structurally complex heterocyclic ortho-quinones |
| Authors of publication | Michael Rajesh, Stephen; Bala, Balasubramanian Devi; Perumal, Subbu; Menéndez, J. Carlos |
| Journal of publication | Green Chemistry |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 3248 |
| a | 10.5755 ± 0.0004 Å |
| b | 22.6797 ± 0.0009 Å |
| c | 8.8593 ± 0.0004 Å |
| α | 90° |
| β | 100.329 ± 0.004° |
| γ | 90° |
| Cell volume | 2090.46 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1464 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.1789 |
| Weighted residual factors for all reflections included in the refinement | 0.2284 |
| 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 |
|---|---|---|---|
| 180398 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/67. |
7206772.cif |
| 171447 | 2015-12-11 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with placeholder values from multiple entries. |
7206772.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206772.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206772.cif |
| 30083 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206772 via cif-deposit CGI script. |
7206772.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.