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Information card for entry 2019235
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| Coordinates | 2019235.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | kga1-101-cp. batch 1 |
|---|---|
| Chemical name | 1-(1-Hydroxycyclopent-3-en-1-yl)cyclopent-3-ene-1-carbonitrile |
| Formula | C11 H13 N O |
| Calculated formula | C11 H13 N O |
| SMILES | N#C[C@@]1(CC=CC1)[C@]1(O)CC=CC1.N#C[C@]1(CC=CC1)[C@@]1(O)CC=CC1 |
| Title of publication | Structural assignment of a bis-cyclopentenyl-β-cyanohydrin formed <i>via</i> alkene metathesis from either a triene or a tetraene precursor |
| Authors of publication | Andrews, Keith G.; Frampton, Christopher S.; Spivey, Alan C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1207 - 1211 |
| a | 6.2966 ± 0.0006 Å |
| b | 25.416 ± 0.004 Å |
| c | 11.7111 ± 0.0013 Å |
| α | 90° |
| β | 90.162 ± 0.008° |
| γ | 90° |
| Cell volume | 1874.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2019235.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. |
2019235.cif |
| 91128 | 2013-12-09 | cif/ Adding structures of 2019235 via cif-deposit CGI script. |
2019235.cif |
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Users of the data should acknowledge the original authors of the
structural data.