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Information card for entry 2231503
Preview
| Coordinates | 2231503.cif |
|---|---|
| Structure factors | 2231503.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl (2<i>E</i>)-2-cyano-3-(1-methyl-1<i>H</i>-pyrrol-2-yl)prop-2-enoate |
|---|---|
| Formula | C11 H12 N2 O2 |
| Calculated formula | C11 H12 N2 O2 |
| SMILES | O(CC)C(=O)C(=C\c1n(ccc1)C)\C#N |
| Title of publication | Ethyl (2<i>E</i>)-2-cyano-3-(1-methyl-1<i>H</i>-pyrrol-2-yl)prop-2-enoate |
| Authors of publication | Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Alamry, Khalid A.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2315 |
| a | 7.6145 ± 0.0003 Å |
| b | 8.4964 ± 0.0006 Å |
| c | 9.7023 ± 0.0006 Å |
| α | 64.898 ± 0.007° |
| β | 89.859 ± 0.004° |
| γ | 71.517 ± 0.005° |
| Cell volume | 532.69 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.056 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2231503.cif 2231503.hkl |
| 181237 | 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 2/23/15. |
2231503.cif 2231503.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. |
2231503.cif 2231503.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231503.cif 2231503.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. | 2231503.cif 2231503.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231503.cif 2231503.hkl |
| 27632 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231503 via cif-deposit CGI script. |
2231503.cif |
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Users of the data should acknowledge the original authors of the
structural data.