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Information card for entry 2236230
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| Coordinates | 2236230.cif |
|---|---|
| Structure factors | 2236230.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl (2<i>E</i>)-2-cyano-3-(dimethylamino)prop-2-enoate |
|---|---|
| Formula | C7 H10 N2 O2 |
| Calculated formula | C7 H10 N2 O2 |
| SMILES | O=C(OC)/C(=C/N(C)C)C#N |
| Title of publication | Methyl (2<i>E</i>)-2-cyano-3-(dimethylamino)prop-2-enoate |
| Authors of publication | Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Patil, D. R.; Salunkhe, D. K.; Deshmukh, Madhukar B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3121 |
| a | 7.1102 ± 0.0005 Å |
| b | 7.817 ± 0.0005 Å |
| c | 8.2454 ± 0.0006 Å |
| α | 97.27 ± 0.006° |
| β | 93.431 ± 0.006° |
| γ | 115.68 ± 0.007° |
| Cell volume | 406.31 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
2236230.cif 2236230.hkl |
| 181284 | 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 2/23/62. |
2236230.cif 2236230.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. |
2236230.cif 2236230.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236230.cif 2236230.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. | 2236230.cif 2236230.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236230.cif 2236230.hkl |
| 69799 | 2012-12-21 | cif/ Adding structures of 2236230 via cif-deposit CGI script. |
2236230.cif |
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Users of the data should acknowledge the original authors of the
structural data.