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Information card for entry 2239390
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| Coordinates | 2239390.cif |
|---|---|
| Structure factors | 2239390.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(Prop-2-ynyl)indoline-2,3-dione |
|---|---|
| Formula | C11 H7 N O2 |
| Calculated formula | C11 H7 N O2 |
| SMILES | C#CCN1c2ccccc2C(=O)C1=O |
| Title of publication | 1-(Prop-2-ynyl)indoline-2,3-dione |
| Authors of publication | Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; 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 | o360 |
| a | 7.0939 ± 0.0007 Å |
| b | 7.9452 ± 0.0007 Å |
| c | 8.5658 ± 0.0006 Å |
| α | 80.464 ± 0.007° |
| β | 85.76 ± 0.007° |
| γ | 63.881 ± 0.009° |
| Cell volume | 427.5 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239390.cif 2239390.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239390.cif 2239390.hkl |
| 181312 | 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 2/23/93. |
2239390.cif 2239390.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. |
2239390.cif 2239390.hkl |
| 110673 | 2014-04-19 | cif/ hkl/ Adding structures of 2239390 via cif-deposit CGI script. |
2239390.cif 2239390.hkl |
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