Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545567
Preview
| Coordinates | 1545567.cif |
|---|---|
| Structure factors | 1545567.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Methyl-1<i>H</i>-indole-2,3-dione |
|---|---|
| Formula | C9 H7 N O2 |
| Calculated formula | C9 H7 N O2 |
| SMILES | O=C1Nc2c(C1=O)cccc2C |
| Title of publication | 7-Methyl-1<i>H</i>-indole-2,3-dione |
| Authors of publication | Lyncee, Myrria-Tahisha A.; Desikan, Vasumathi; Golen, James A.; Manke, David R. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | x170378 |
| a | 7.8114 ± 0.001 Å |
| b | 3.8832 ± 0.0004 Å |
| c | 24.362 ± 0.003 Å |
| α | 90° |
| β | 99.055 ± 0.005° |
| γ | 90° |
| Cell volume | 729.77 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194259 (current) | 2017-03-15 | cif/ hkl/ Adding structures of 1545567 via cif-deposit CGI script. |
1545567.cif 1545567.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.