Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030960
Preview
| Coordinates | 4030960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-Bromo-5-methoxy-13a-methyl-8H-dibenzo[b,h]xanthene-8,13(13aH)-dione |
|---|---|
| Formula | C23 H15 Br O4 |
| Calculated formula | C23 H15 Br O4 |
| SMILES | Brc1c(c2ccccc2c2c1C=C1C(O2)(C(=O)c2ccccc2C1=O)C)OC |
| Title of publication | Synthesis, Photochemical Properties, and Cytotoxicities of 2H-Naphtho[1,2-b]pyran and Its Photodimers. |
| Authors of publication | Ota, Motohiro; Sasamori, Takahiro; Tokitoh, Norihiro; Onodera, Takefumi; Mizushina, Yoshiyuki; Kuramochi, Kouji; Tsubaki, Kazunori |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 11 |
| Pages of publication | 5687 - 5695 |
| a | 8.3918 ± 0.0002 Å |
| b | 9.3294 ± 0.0003 Å |
| c | 12.1587 ± 0.0003 Å |
| α | 70.646 ± 0.002° |
| β | 82.2385 ± 0.0012° |
| γ | 72.7588 ± 0.0012° |
| Cell volume | 857.04 ± 0.04 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030960.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4030960.cif |
| 140167 | 2015-07-05 | cif/ Updating files of 4030959, 4030960 Original log message: Adding full bibliography for 4030959--4030960.cif. |
4030960.cif |
| 136312 | 2015-05-13 | cif/ Adding structures of 4030960 via cif-deposit CGI script. |
4030960.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.