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Information card for entry 2233347
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| Coordinates | 2233347.cif |
|---|---|
| Structure factors | 2233347.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-[(<i>Z</i>)-4,7-Dichloro-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-2- ylidene]-3-oxopropanenitrile |
|---|---|
| Formula | C13 H10 Cl2 N2 O |
| Calculated formula | C13 H10 Cl2 N2 O |
| SMILES | Clc1ccc(Cl)c2N/C(=C(C#N)\C=O)C(c12)(C)C |
| Title of publication | 2-[(<i>Z</i>)-4,7-Dichloro-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-2-ylidene]-3-oxopropanenitrile |
| Authors of publication | Helliwell, Madeleine; Baradarani, Mehdi M.; Mohammadnejadaghdam, Razieh; Afghan, Arash; Joule, John A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o233 |
| a | 7.0535 ± 0.0008 Å |
| b | 7.9455 ± 0.001 Å |
| c | 12.2883 ± 0.0015 Å |
| α | 105.151 ± 0.002° |
| β | 104.855 ± 0.002° |
| γ | 95.296 ± 0.002° |
| Cell volume | 633.09 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2233347.cif 2233347.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233347.cif 2233347.hkl |
| 181255 | 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 2/23/33. |
2233347.cif 2233347.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. |
2233347.cif 2233347.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233347.cif 2233347.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233347.cif 2233347.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233347.cif 2233347.hkl |
| 32415 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233347 via cif-deposit CGI script. |
2233347.cif |
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Users of the data should acknowledge the original authors of the
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