Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031525
Preview
| Coordinates | 4031525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 Cl N2 O3 |
|---|---|
| Calculated formula | C13 H11 Cl N2 O3 |
| SMILES | c1c(c(ccc1N(=O)=O)Cc1cc[nH+]cc1)C=O.[Cl-] |
| Title of publication | Synthesis and Performance of a Biomimetic Indicator for Alkylating Agents. |
| Authors of publication | Provencher, Philip A.; Love, Jennifer A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 19 |
| Pages of publication | 9603 - 9609 |
| a | 7.5626 ± 0.0004 Å |
| b | 8.2241 ± 0.0004 Å |
| c | 11.3238 ± 0.0006 Å |
| α | 92.818 ± 0.001° |
| β | 104.129 ± 0.002° |
| γ | 113.802 ± 0.001° |
| Cell volume | 616.18 ± 0.06 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71069 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. |
4031525.cif |
| 160552 | 2015-10-06 | cif/ Updating files of 4031525 Original log message: Adding full bibliography for 4031525.cif. |
4031525.cif |
| 158258 | 2015-09-24 | cif/ Adding structures of 4031525 via cif-deposit CGI script. |
4031525.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.