Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7150962
Preview
| Coordinates | 7150962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H27 N3 O5 |
|---|---|
| Calculated formula | C32 H27 N3 O5 |
| SMILES | O=C1N2[C@@](N(C(=O)N1c1ccccc1)c1ccccc1)([C@]13O[C@H](C=C1)[C@@H]([C@H]3C2)C(=O)OC)/C=C/c1ccccc1.O=C1N2[C@](N(C(=O)N1c1ccccc1)c1ccccc1)([C@@]13O[C@@H](C=C1)[C@H]([C@@H]3C2)C(=O)OC)/C=C/c1ccccc1 |
| Title of publication | Generation of molecular diversity using a complexity-generating MCR-platform towards triazinane diones |
| Authors of publication | Groenendaal, Bas; Ruijter, Eelco; de Kanter, Frans J. J.; Lutz, Martin; Spek, Anthony L.; Orru, Romano V. A. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 3158 - 3165 |
| a | 9.8195 ± 0.0001 Å |
| b | 25.2307 ± 0.0003 Å |
| c | 11.4069 ± 0.0002 Å |
| α | 90° |
| β | 112.646 ± 0.0005° |
| γ | 90° |
| Cell volume | 2608.2 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1247 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180295 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/09. |
7150962.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150962.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150962.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150962.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.