Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242040
Preview
| Coordinates | 2242040.cif |
|---|---|
| Structure factors | 2242040.hkl |
| Original paper (by DOI) | HTML |
| Common name | Bromo hydroxy seselin |
|---|---|
| Chemical name | <i>rac</i>-(9<i>S</i>,10<i>R</i>)-9-Bromo-10-hydroxy-8,8-dimethyl-9,10-dihydro-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-2-one |
| Formula | C14 H13 Br O4 |
| Calculated formula | C14 H13 Br O4 |
| SMILES | c12c([C@H]([C@@H](C(C)(C)O2)Br)O)c2c(ccc(=O)o2)cc1.c12c([C@@H]([C@H](C(C)(C)O2)Br)O)c2c(ccc(=O)o2)cc1 |
| Title of publication | Crystal structure of a photobiologically active brominated angular pyranocoumarin: bromo-hydroxy-seselin |
| Authors of publication | Bauri, A. K.; Foro, Sabine; Rahman, A. F. M. Mustafizur |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 453 - 455 |
| a | 6.9573 ± 0.0006 Å |
| b | 23.465 ± 0.002 Å |
| c | 8.3435 ± 0.0007 Å |
| α | 90° |
| β | 100.79 ± 0.01° |
| γ | 90° |
| Cell volume | 1338 ± 0.2 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0733 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1932 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192755 (current) | 2017-03-02 | cif/ hkl/ Adding structures of 2242040 via cif-deposit CGI script. |
2242040.cif 2242040.hkl |
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.