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Information card for entry 1542876
Preview
| Coordinates | 1542876.cif |
|---|---|
| Structure factors | 1542876.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Chloro-1-(prop-2-ynyl)indoline-2,3-dione |
|---|---|
| Formula | C11 H6 Cl N O2 |
| Calculated formula | C11 H6 Cl N O2 |
| SMILES | c12ccc(cc1C(=O)C(=O)N2CC#C)Cl |
| Title of publication | 5-Chloro-1-(prop-2-ynyl)indoline-2,3-dione |
| Authors of publication | Bargavi, Srinivasan; Kandhasamy, Subramani; Perumal, Paramasivam T.; Lakshmi, Srinivasakannan |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | x160397 |
| a | 15.0004 ± 0.0004 Å |
| b | 7.9035 ± 0.0003 Å |
| c | 16.888 ± 0.0006 Å |
| α | 90° |
| β | 101.057 ± 0.001° |
| γ | 90° |
| Cell volume | 1965 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542876.cif 1542876.hkl |
| 178203 | 2016-03-15 | cif/ hkl/ Adding structures of 1542876 via cif-deposit CGI script. |
1542876.cif 1542876.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.