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Information card for entry 2019817
Preview
| Coordinates | 2019817.cif |
|---|---|
| Structure factors | 2019817.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Isocyano-4-methylphenyl diphenylacetate |
|---|---|
| Formula | C22 H17 N O2 |
| Calculated formula | C22 H17 N O2 |
| SMILES | O(C(=O)C(c1ccccc1)c1ccccc1)c1c([N]#[C])cc(cc1)C |
| Title of publication | Synthesis and crystal structure of 2-isocyano-4-methylphenyl diphenylacetate: a rare case of an easily accessible odourless isocyanide |
| Authors of publication | Boyarskaya, Dina; Avdontceva, Margarita; Chulkova, Tatiana |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 155 |
| a | 6.2897 ± 0.0001 Å |
| b | 17.0161 ± 0.0003 Å |
| c | 15.3522 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1643.09 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019817.cif 2019817.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019817.cif 2019817.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019817.cif 2019817.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019817.cif 2019817.hkl |
| 130232 | 2015-01-31 | cif/ hkl/ Adding structures of 2019817 via cif-deposit CGI script. |
2019817.cif 2019817.hkl |
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Users of the data should acknowledge the original authors of the
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