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Information card for entry 7222166
Preview
| Coordinates | 7222166.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 N O5 S |
|---|---|
| Calculated formula | C18 H17 N O5 S |
| SMILES | S(=O)(=O)(n1ccc(c1)c1oc(cc1C(=O)OC)C)c1ccc(C)cc1 |
| Title of publication | Selective synthesis of 2,5-disubstituted furan-3-carboxylates and the isomeric 2,4-disubstituted furan-3-carboxylates |
| Authors of publication | chen, panpan; Meng, Yinggao; Yang, Qinghua; Wu, Jie; Xiao, Yuanyuan; Gorja, Dhilli Rao; Song, Chuanjun; Chang, Junbiao |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.6539 ± 0.0017 Å |
| b | 8.7824 ± 0.0018 Å |
| c | 12.894 ± 0.003 Å |
| α | 100.9 ± 0.03° |
| β | 90.99 ± 0.03° |
| γ | 107.77 ± 0.03° |
| Cell volume | 913.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1873 |
| Residual factor for significantly intense reflections | 0.1601 |
| Weighted residual factors for significantly intense reflections | 0.3531 |
| Weighted residual factors for all reflections included in the refinement | 0.3724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.831 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222166.cif |
| 205752 | 2018-01-26 | cif/7 Fixing some Z values and formulae |
7222166.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7222166.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222166.cif |
| 156721 | 2015-09-17 | cif/ Adding structures of 7222166 via cif-deposit CGI script. |
7222166.cif |
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Users of the data should acknowledge the original authors of the
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