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Information card for entry 2238338
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| Coordinates | 2238338.cif |
|---|---|
| Structure factors | 2238338.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-Ethyl 2-cyano-3-(1<i>H</i>-imidazol-2-yl)acrylate |
|---|---|
| Formula | C9 H9 N3 O2 |
| Calculated formula | C9 H9 N3 O2 |
| SMILES | c1cnc(/C=C(C(=O)OCC)\C#N)[nH]1 |
| Title of publication | (<i>Z</i>)-Ethyl 2-cyano-3-(1<i>H</i>-imidazol-2-yl)acrylate |
| Authors of publication | Kalkhambkar, Rajesh G.; Kumar, Mahesh; Gayathri, D.; Oh, Jeongsu; Jeong, Yeon Tae |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1223 |
| a | 10.0768 ± 0.0007 Å |
| b | 12.0387 ± 0.0008 Å |
| c | 7.7047 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 934.67 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.827 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (current) | 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 2/23/83. |
2238338.cif 2238338.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. |
2238338.cif 2238338.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238338.cif 2238338.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238338.cif 2238338.hkl |
| 88179 | 2013-09-04 | cif/ Adding structures of 2238338 via cif-deposit CGI script. |
2238338.cif |
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