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Information card for entry 2019008
Preview
| Coordinates | 2019008.cif |
|---|---|
| Structure factors | 2019008.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | hexane-1,6-diyl bis(4-oxopentanoate) |
|---|---|
| Formula | C16 H26 O6 |
| Calculated formula | C16 H26 O6 |
| SMILES | O=C(CCC(=O)C)OCCCCCCOC(=O)CCC(=O)C |
| Title of publication | Alkyl levulinates as `green chemistry' precursors: butane-1,4-diyl bis(4-oxopentanoate) and hexane-1,6-diyl bis(4-oxopentanoate) |
| Authors of publication | Gainsford, Graeme J.; Hinkley, Simon |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 654 - 657 |
| a | 14.9937 ± 0.0007 Å |
| b | 5.0837 ± 0.0002 Å |
| c | 11.4485 ± 0.0005 Å |
| α | 90° |
| β | 108.11 ± 0.005° |
| γ | 90° |
| Cell volume | 829.41 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0808 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1428 |
| Weighted residual factors for all reflections included in the refinement | 0.1593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 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. |
2019008.cif 2019008.hkl |
| 180859 | 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 2/01/90. |
2019008.cif 2019008.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. |
2019008.cif 2019008.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019008.cif 2019008.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019008.cif 2019008.hkl |
| 86775 | 2013-07-11 | cif/ Adding structures of 2019007, 2019008 via cif-deposit CGI script. |
2019008.cif |
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Users of the data should acknowledge the original authors of the
structural data.