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Information card for entry 1508346
Preview
| Coordinates | 1508346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H14 O4 |
|---|---|
| Calculated formula | C12 H14 O4 |
| SMILES | [C@@H](O)(c1oc(cc1)C)[C@H](O)c1oc(cc1)C |
| Title of publication | Biomass conversion to high value chemicals: from furfural to chiral hydrofuroins in two steps. |
| Authors of publication | Kabro, Anzhelika; Escudero-Adán, Eduardo C; Grushin, Vladimir V.; van Leeuwen, Piet W. N. M. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 4014 - 4017 |
| a | 7.3411 ± 0.0003 Å |
| b | 8.1629 ± 0.0003 Å |
| c | 18.5968 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1114.41 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0368 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| 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. |
1508346.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. |
1508346.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. |
1508346.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508346.cif |
| 66327 | 2012-09-09 | cif/ Adding structures of 1508346 via cif-deposit CGI script. |
1508346.cif |
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Users of the data should acknowledge the original authors of the
structural data.