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Information card for entry 2019434
Preview
| Coordinates | 2019434.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Ethoxy-4-(4-methoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile |
|---|---|
| Formula | C21 H24 N2 O2 |
| Calculated formula | C21 H24 N2 O2 |
| SMILES | CCOc1nc2CCCCCCc2c(c1C#N)c1ccc(cc1)OC |
| Title of publication | C—H···O and C—H···N interactions in three hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitriles |
| Authors of publication | Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 236 - 240 |
| a | 6.9763 ± 0.0004 Å |
| b | 17.8163 ± 0.0008 Å |
| c | 14.9545 ± 0.0008 Å |
| α | 90° |
| β | 96.751 ± 0.002° |
| γ | 90° |
| Cell volume | 1845.83 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
2019434.cif |
| 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. |
2019434.cif |
| 107921 | 2014-03-23 | cif/ hkl/ Adding structures of 2019432, 2019433, 2019434 via cif-deposit CGI script. |
2019434.cif |
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Users of the data should acknowledge the original authors of the
structural data.