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Information card for entry 2239440
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| Coordinates | 2239440.cif |
|---|---|
| Structure factors | 2239440.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(2,3-Dioxoindolin-1-yl)propanenitrile |
|---|---|
| Formula | C11 H8 N2 O2 |
| Calculated formula | C11 H8 N2 O2 |
| SMILES | N#CCCN1c2ccccc2C(=O)C1=O |
| Title of publication | 3-(2,3-Dioxoindolin-1-yl)propanenitrile |
| Authors of publication | Qachchachi, Fatima-Zahrae; Kandri Rodi, Youssef; Essassi, El Mokhtar; Bodensteiner, Michael; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o361 - o362 |
| a | 7.1967 ± 0.0002 Å |
| b | 9.9909 ± 0.0003 Å |
| c | 13.5534 ± 0.0005 Å |
| α | 77.508 ± 0.003° |
| β | 81.551 ± 0.003° |
| γ | 77.717 ± 0.003° |
| Cell volume | 924.44 ± 0.05 Å3 |
| Cell temperature | 123 ± 0.16 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239440.cif 2239440.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239440.cif 2239440.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239440.cif 2239440.hkl |
| 110723 | 2014-04-19 | cif/ hkl/ Adding structures of 2239440 via cif-deposit CGI script. |
2239440.cif 2239440.hkl |
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Users of the data should acknowledge the original authors of the
structural data.