Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501998
Preview
| Coordinates | 1501998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H27 Br2 N O5 |
|---|---|
| Calculated formula | C29 H27 Br2 N O5 |
| SMILES | Brc1ccc(C(=O)OC[C@H]2[C@]3(N(c4c([C@](O)([C@@H]3OC(=O)c3ccc(Br)cc3)[C@@H]2C)cccc4)C)C)cc1.Brc1ccc(C(=O)OC[C@@H]2[C@@]3(N(c4c([C@@](O)([C@H]3OC(=O)c3ccc(Br)cc3)[C@H]2C)cccc4)C)C)cc1 |
| Title of publication | ESIPT-mediated photocycloadditions of 3-hydroxyquinolinones: development of a fluorescence quenching assay for reaction screening. |
| Authors of publication | Xia, Bing; Gerard, Baudouin; Solano, Danielle M.; Wan, Jiandi; Jones, 2nd, Guilford; Porco, Jr, John A |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 1346 - 1349 |
| a | 8.5231 ± 0.0004 Å |
| b | 29.4273 ± 0.0012 Å |
| c | 11.1098 ± 0.0005 Å |
| α | 90° |
| β | 98.976 ± 0.003° |
| γ | 90° |
| Cell volume | 2752.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0869 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1501998.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501998.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501998.cif |
| 35329 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501998 via cif-deposit CGI script. |
1501998.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.