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Information card for entry 1504590
Preview
| Coordinates | 1504590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H16 O2 |
|---|---|
| Calculated formula | C14 H16 O2 |
| SMILES | O1CCC#CCCOCc2cc(C1)ccc2 |
| Title of publication | Preparation of cyclophanes by room-temperature ring-closing alkyne metathesis with imidazolin-2-iminato tungsten alkylidyne complexes. |
| Authors of publication | Beer, Stephan; Brandhorst, Kai; Grunenberg, Jörg; Hrib, Cristian G.; Jones, Peter G.; Tamm, Matthias |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 981 - 984 |
| a | 8.292 ± 0.004 Å |
| b | 16.943 ± 0.009 Å |
| c | 8.169 ± 0.004 Å |
| α | 90° |
| β | 93.057 ± 0.014° |
| γ | 90° |
| Cell volume | 1146 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1606 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504590.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504590.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504590.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504590.cif |
| 42203 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504590 via cif-deposit CGI script. |
1504590.cif |
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Users of the data should acknowledge the original authors of the
structural data.